----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:31:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [ 0.5 0.5 -1. ] [ 0.5 -0.5 0. ] [ 0. 0. -1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.032276375012001 7.163092725000000 0.000000000000000 b 5.032276375012001 -7.163092725000000 0.000000000000000 c -5.031158125313249 0.000000000000000 -14.911243327593414 Atomic positions (fractional): *1 Ba 0.87499233782082 0.62500766217918 0.75000000000000 137.327 *2 Ba 0.79115493277383 0.04115748644138 0.58234061033021 137.327 3 Ba 0.54115748644138 0.29115493277383 0.08234061033021 137.327 4 Ba 0.45884251355862 0.70884506722617 0.91765938966979 137.327 5 Ba 0.20884506722617 0.95884251355862 0.41765938966979 137.327 6 Ba 0.12500766217918 0.37499233782082 0.25000000000000 137.327 *7 La 0.95539431177240 0.20538554388852 0.91075877022325 138.905 8 La 0.70538554388852 0.45539431177240 0.41075877022325 138.905 9 La 0.29461445611148 0.54460568822760 0.58924122977675 138.905 10 La 0.04460568822760 0.79461445611148 0.08924122977675 138.905 *11 Cl 0.69604580699081 0.66264478007791 0.07638929902537 35.453 *12 Cl 0.85393760683293 0.84568863373047 0.92445976786833 35.453 13 Cl 0.83735521992209 0.80395419300919 0.42361070097463 35.453 *14 Cl 0.75636202874681 0.27368303137082 0.25857702151338 35.453 *15 Cl 0.98494255416455 0.00223754717836 0.75857282020949 35.453 *16 Cl 0.92947767260323 0.42121854382605 0.07554274005147 35.453 17 Cl 0.65431136626953 0.64606239316707 0.57554023213167 35.453 18 Cl 0.92121854382605 0.42947767260323 0.57554274005147 35.453 19 Cl 0.77368303137082 0.25636202874681 0.75857702151338 35.453 *20 Cl 0.38031030734285 0.91371352176112 0.07638542850790 35.453 21 Cl 0.49776245282164 0.51505744583545 0.74142717979051 35.453 22 Cl 0.58628647823888 0.11968969265715 0.42361457149210 35.453 23 Cl 0.41371352176112 0.88031030734285 0.57638542850790 35.453 24 Cl 0.50223754717836 0.48494255416455 0.25857282020949 35.453 25 Cl 0.61968969265715 0.08628647823888 0.92361457149210 35.453 26 Cl 0.22631696862918 0.74363797125319 0.24142297848662 35.453 27 Cl 0.07878145617395 0.57052232739677 0.42445725994853 35.453 28 Cl 0.34568863373047 0.35393760683293 0.42445976786833 35.453 29 Cl 0.07052232739677 0.57878145617395 0.92445725994853 35.453 30 Cl 0.01505744583545 0.99776245282164 0.24142717979051 35.453 31 Cl 0.24363797125319 0.72631696862918 0.74142297848662 35.453 32 Cl 0.16264478007791 0.19604580699081 0.57638929902537 35.453 33 Cl 0.14606239316707 0.15431136626953 0.07554023213167 35.453 34 Cl 0.30395419300919 0.33735521992209 0.92361070097463 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.064552750024001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.326185450000001 0.000000000000000 c -5.033394624710752 0.000000000000000 14.911243327593414 Atomic positions (fractional): *1 Ba 0.00000000000000 0.12499233782083 0.25000000000000 137.327 > 1 *2 Ba 0.83381559927740 0.37499872316622 0.41765938966979 137.327 > 2 3 Ba 0.33381559927740 0.12500127683378 0.91765938966979 137.327 > 3 4 Ba 0.66618440072260 0.87499872316622 0.08234061033021 137.327 > 4 5 Ba 0.16618440072260 0.62500127683378 0.58234061033021 137.327 > 5 6 Ba 0.00000000000000 0.87500766217918 0.75000000000000 137.327 > 6 7 Ba 0.50000000000000 0.62499233782082 0.25000000000000 137.327 > 1 8 Ba 0.33381559927740 0.87499872316622 0.41765938966979 137.327 > 2 9 Ba 0.83381559927740 0.62500127683378 0.91765938966979 137.327 > 3 10 Ba 0.16618440072260 0.37499872316622 0.08234061033021 137.327 > 4 11 Ba 0.66618440072260 0.12500127683378 0.58234061033021 137.327 > 5 12 Ba 0.50000000000000 0.37500766217918 0.75000000000000 137.327 > 6 *13 La 0.66963115760721 0.37500438394194 0.08924122977675 138.905 > 7 14 La 0.16963115760721 0.12499561605806 0.58924122977675 138.905 > 8 15 La 0.83036884239279 0.87500438394194 0.41075877022325 138.905 > 9 16 La 0.33036884239279 0.62499561605806 0.91075877022325 138.905 > 10 17 La 0.16963115760721 0.87500438394194 0.08924122977675 138.905 > 7 18 La 0.66963115760721 0.62499561605806 0.58924122977675 138.905 > 8 19 La 0.33036884239279 0.37500438394194 0.41075877022325 138.905 > 9 20 La 0.83036884239279 0.12499561605806 0.91075877022325 138.905 > 10 *21 Cl 0.60295599450899 0.01670051345645 0.92361070097463 35.453 > 11 *22 Cl 0.92535335241338 0.00412448655123 0.07554023213167 35.453 > 12 23 Cl 0.39704400549100 0.01670051345645 0.57638929902537 35.453 > 13 *24 Cl 0.25644550854544 0.24133949868800 0.74142297848662 35.453 > 14 *25 Cl 0.73501723046197 0.49135250349310 0.24142717979052 35.453 > 15 *26 Cl 0.59980536816317 0.25412956438859 0.92445725994853 35.453 > 16 27 Cl 0.07464664758662 0.00412448655123 0.42445976786833 35.453 > 17 28 Cl 0.09980536816317 0.24587043561141 0.42445725994853 35.453 > 18 29 Cl 0.75644550854544 0.25866050131200 0.24142297848662 35.453 > 19 *30 Cl 0.57062648604408 0.73329839279087 0.92361457149210 35.453 > 20 31 Cl 0.76498276953803 0.99135250349310 0.25857282020949 35.453 > 21 32 Cl 0.92937351395592 0.23329839279087 0.57638542850790 35.453 > 22 33 Cl 0.07062648604408 0.76670160720913 0.42361457149210 35.453 > 23 34 Cl 0.23501723046197 0.00864749650690 0.74142717979051 35.453 > 24 35 Cl 0.42937351395592 0.26670160720913 0.07638542850791 35.453 > 25 36 Cl 0.24355449145456 0.74133949868800 0.75857702151338 35.453 > 26 37 Cl 0.90019463183683 0.75412956438859 0.57554274005147 35.453 > 27 38 Cl 0.92535335241338 0.99587551344877 0.57554023213167 35.453 > 28 39 Cl 0.40019463183683 0.74587043561141 0.07554274005147 35.453 > 29 40 Cl 0.26498276953803 0.50864749650690 0.75857282020949 35.453 > 30 41 Cl 0.74355449145456 0.75866050131200 0.25857702151338 35.453 > 31 42 Cl 0.60295599450899 0.98329948654355 0.42361070097463 35.453 > 32 43 Cl 0.07464664758662 0.99587551344877 0.92445976786833 35.453 > 33 44 Cl 0.39704400549100 0.98329948654355 0.07638929902537 35.453 > 34 45 Cl 0.10295599450899 0.51670051345645 0.92361070097463 35.453 > 11 46 Cl 0.42535335241338 0.50412448655123 0.07554023213167 35.453 > 12 47 Cl 0.89704400549101 0.51670051345645 0.57638929902537 35.453 > 13 48 Cl 0.75644550854544 0.74133949868800 0.74142297848662 35.453 > 14 49 Cl 0.23501723046197 0.99135250349310 0.24142717979052 35.453 > 15 50 Cl 0.09980536816317 0.75412956438859 0.92445725994853 35.453 > 16 51 Cl 0.57464664758662 0.50412448655123 0.42445976786833 35.453 > 17 52 Cl 0.59980536816317 0.74587043561141 0.42445725994853 35.453 > 18 53 Cl 0.25644550854544 0.75866050131200 0.24142297848662 35.453 > 19 54 Cl 0.07062648604408 0.23329839279087 0.92361457149210 35.453 > 20 55 Cl 0.26498276953803 0.49135250349310 0.25857282020949 35.453 > 21 56 Cl 0.42937351395592 0.73329839279087 0.57638542850790 35.453 > 22 57 Cl 0.57062648604408 0.26670160720913 0.42361457149210 35.453 > 23 58 Cl 0.73501723046197 0.50864749650690 0.74142717979051 35.453 > 24 59 Cl 0.92937351395592 0.76670160720913 0.07638542850791 35.453 > 25 60 Cl 0.74355449145456 0.24133949868800 0.75857702151338 35.453 > 26 61 Cl 0.40019463183683 0.25412956438859 0.57554274005147 35.453 > 27 62 Cl 0.42535335241338 0.49587551344877 0.57554023213167 35.453 > 28 63 Cl 0.90019463183683 0.24587043561141 0.07554274005147 35.453 > 29 64 Cl 0.76498276953803 0.00864749650690 0.75857282020949 35.453 > 30 65 Cl 0.24355449145456 0.25866050131200 0.25857702151338 35.453 > 31 66 Cl 0.10295599450899 0.48329948654355 0.42361070097463 35.453 > 32 67 Cl 0.57464664758662 0.49587551344877 0.92445976786833 35.453 > 33 68 Cl 0.89704400549101 0.48329948654355 0.07638929902537 35.453 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.129105500048002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.326185450000001 0.000000000000000 c -5.033394624710752 0.000000000000000 14.911243327593414 Atomic positions (fractional): *1 Ba 0.00000000000000 0.12499233782083 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.12499233782083 0.25000000000000 137.327 > 1 *3 Ba 0.41690779963870 0.37499872316622 0.41765938966979 137.327 > 2 4 Ba 0.91690779963870 0.37499872316622 0.41765938966979 137.327 > 2 5 Ba 0.16690779963870 0.12500127683378 0.91765938966979 137.327 > 3 6 Ba 0.66690779963870 0.12500127683378 0.91765938966979 137.327 > 3 7 Ba 0.33309220036130 0.87499872316622 0.08234061033021 137.327 > 4 8 Ba 0.83309220036130 0.87499872316622 0.08234061033021 137.327 > 4 9 Ba 0.08309220036130 0.62500127683378 0.58234061033021 137.327 > 5 10 Ba 0.58309220036130 0.62500127683378 0.58234061033021 137.327 > 5 11 Ba 0.00000000000000 0.87500766217918 0.75000000000000 137.327 > 6 12 Ba 0.50000000000000 0.87500766217918 0.75000000000000 137.327 > 6 13 Ba 0.25000000000000 0.62499233782082 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.62499233782082 0.25000000000000 137.327 > 1 15 Ba 0.16690779963870 0.87499872316622 0.41765938966979 137.327 > 2 16 Ba 0.66690779963870 0.87499872316622 0.41765938966979 137.327 > 2 17 Ba 0.41690779963870 0.62500127683378 0.91765938966979 137.327 > 3 18 Ba 0.91690779963870 0.62500127683378 0.91765938966979 137.327 > 3 19 Ba 0.08309220036130 0.37499872316622 0.08234061033021 137.327 > 4 20 Ba 0.58309220036130 0.37499872316622 0.08234061033021 137.327 > 4 21 Ba 0.33309220036130 0.12500127683378 0.58234061033021 137.327 > 5 22 Ba 0.83309220036130 0.12500127683378 0.58234061033021 137.327 > 5 23 Ba 0.25000000000000 0.37500766217918 0.75000000000000 137.327 > 6 24 Ba 0.75000000000000 0.37500766217918 0.75000000000000 137.327 > 6 *25 La 0.33481557880361 0.37500438394194 0.08924122977675 138.905 > 7 26 La 0.83481557880361 0.37500438394194 0.08924122977675 138.905 > 7 27 La 0.08481557880361 0.12499561605806 0.58924122977675 138.905 > 8 28 La 0.58481557880361 0.12499561605806 0.58924122977675 138.905 > 8 29 La 0.41518442119639 0.87500438394194 0.41075877022325 138.905 > 9 30 La 0.91518442119639 0.87500438394194 0.41075877022325 138.905 > 9 31 La 0.16518442119639 0.62499561605806 0.91075877022325 138.905 > 10 32 La 0.66518442119639 0.62499561605806 0.91075877022325 138.905 > 10 33 La 0.08481557880361 0.87500438394194 0.08924122977675 138.905 > 7 34 La 0.58481557880361 0.87500438394194 0.08924122977675 138.905 > 7 35 La 0.33481557880361 0.62499561605806 0.58924122977675 138.905 > 8 36 La 0.83481557880361 0.62499561605806 0.58924122977675 138.905 > 8 37 La 0.16518442119639 0.37500438394194 0.41075877022325 138.905 > 9 38 La 0.66518442119639 0.37500438394194 0.41075877022325 138.905 > 9 39 La 0.41518442119639 0.12499561605806 0.91075877022325 138.905 > 10 40 La 0.91518442119639 0.12499561605806 0.91075877022325 138.905 > 10 *41 Cl 0.30147799725450 0.01670051345645 0.92361070097463 35.453 > 11 42 Cl 0.80147799725450 0.01670051345645 0.92361070097463 35.453 > 11 *43 Cl 0.46267667620669 0.00412448655123 0.07554023213167 35.453 > 12 44 Cl 0.96267667620669 0.00412448655123 0.07554023213167 35.453 > 12 45 Cl 0.19852200274550 0.01670051345645 0.57638929902537 35.453 > 13 46 Cl 0.69852200274550 0.01670051345645 0.57638929902537 35.453 > 13 *47 Cl 0.12822275427272 0.24133949868800 0.74142297848662 35.453 > 14 48 Cl 0.62822275427272 0.24133949868800 0.74142297848662 35.453 > 14 *49 Cl 0.36750861523099 0.49135250349310 0.24142717979052 35.453 > 15 50 Cl 0.86750861523099 0.49135250349310 0.24142717979052 35.453 > 15 *51 Cl 0.29990268408158 0.25412956438859 0.92445725994853 35.453 > 16 52 Cl 0.79990268408159 0.25412956438859 0.92445725994853 35.453 > 16 53 Cl 0.03732332379331 0.00412448655123 0.42445976786833 35.453 > 17 54 Cl 0.53732332379331 0.00412448655123 0.42445976786833 35.453 > 17 55 Cl 0.04990268408158 0.24587043561141 0.42445725994853 35.453 > 18 56 Cl 0.54990268408158 0.24587043561141 0.42445725994853 35.453 > 18 57 Cl 0.37822275427272 0.25866050131200 0.24142297848662 35.453 > 19 58 Cl 0.87822275427272 0.25866050131200 0.24142297848662 35.453 > 19 *59 Cl 0.28531324302204 0.73329839279087 0.92361457149210 35.453 > 20 60 Cl 0.78531324302204 0.73329839279087 0.92361457149210 35.453 > 20 61 Cl 0.38249138476901 0.99135250349310 0.25857282020949 35.453 > 21 62 Cl 0.88249138476901 0.99135250349310 0.25857282020949 35.453 > 21 63 Cl 0.46468675697796 0.23329839279087 0.57638542850790 35.453 > 22 64 Cl 0.96468675697796 0.23329839279087 0.57638542850790 35.453 > 22 65 Cl 0.03531324302204 0.76670160720913 0.42361457149210 35.453 > 23 66 Cl 0.53531324302204 0.76670160720913 0.42361457149210 35.453 > 23 67 Cl 0.11750861523099 0.00864749650690 0.74142717979051 35.453 > 24 68 Cl 0.61750861523099 0.00864749650690 0.74142717979051 35.453 > 24 69 Cl 0.21468675697796 0.26670160720913 0.07638542850791 35.453 > 25 70 Cl 0.71468675697796 0.26670160720913 0.07638542850791 35.453 > 25 71 Cl 0.12177724572728 0.74133949868800 0.75857702151338 35.453 > 26 72 Cl 0.62177724572728 0.74133949868800 0.75857702151338 35.453 > 26 73 Cl 0.45009731591842 0.75412956438859 0.57554274005147 35.453 > 27 74 Cl 0.95009731591841 0.75412956438859 0.57554274005147 35.453 > 27 75 Cl 0.46267667620669 0.99587551344877 0.57554023213167 35.453 > 28 76 Cl 0.96267667620669 0.99587551344877 0.57554023213167 35.453 > 28 77 Cl 0.20009731591842 0.74587043561141 0.07554274005147 35.453 > 29 78 Cl 0.70009731591841 0.74587043561141 0.07554274005147 35.453 > 29 79 Cl 0.13249138476901 0.50864749650690 0.75857282020949 35.453 > 30 80 Cl 0.63249138476901 0.50864749650690 0.75857282020949 35.453 > 30 81 Cl 0.37177724572728 0.75866050131200 0.25857702151338 35.453 > 31 82 Cl 0.87177724572728 0.75866050131200 0.25857702151338 35.453 > 31 83 Cl 0.30147799725450 0.98329948654355 0.42361070097463 35.453 > 32 84 Cl 0.80147799725450 0.98329948654355 0.42361070097463 35.453 > 32 85 Cl 0.03732332379331 0.99587551344877 0.92445976786833 35.453 > 33 86 Cl 0.53732332379331 0.99587551344877 0.92445976786833 35.453 > 33 87 Cl 0.19852200274550 0.98329948654355 0.07638929902537 35.453 > 34 88 Cl 0.69852200274550 0.98329948654355 0.07638929902537 35.453 > 34 89 Cl 0.05147799725450 0.51670051345645 0.92361070097463 35.453 > 11 90 Cl 0.55147799725450 0.51670051345645 0.92361070097463 35.453 > 11 91 Cl 0.21267667620669 0.50412448655123 0.07554023213167 35.453 > 12 92 Cl 0.71267667620669 0.50412448655123 0.07554023213167 35.453 > 12 93 Cl 0.44852200274550 0.51670051345645 0.57638929902537 35.453 > 13 94 Cl 0.94852200274550 0.51670051345645 0.57638929902537 35.453 > 13 95 Cl 0.37822275427272 0.74133949868800 0.74142297848662 35.453 > 14 96 Cl 0.87822275427272 0.74133949868800 0.74142297848662 35.453 > 14 97 Cl 0.11750861523099 0.99135250349310 0.24142717979052 35.453 > 15 98 Cl 0.61750861523099 0.99135250349310 0.24142717979052 35.453 > 15 99 Cl 0.04990268408158 0.75412956438859 0.92445725994853 35.453 > 16 100 Cl 0.54990268408158 0.75412956438859 0.92445725994853 35.453 > 16 101 Cl 0.28732332379331 0.50412448655123 0.42445976786833 35.453 > 17 102 Cl 0.78732332379331 0.50412448655123 0.42445976786833 35.453 > 17 103 Cl 0.29990268408158 0.74587043561141 0.42445725994853 35.453 > 18 104 Cl 0.79990268408158 0.74587043561141 0.42445725994853 35.453 > 18 105 Cl 0.12822275427272 0.75866050131200 0.24142297848662 35.453 > 19 106 Cl 0.62822275427272 0.75866050131200 0.24142297848662 35.453 > 19 107 Cl 0.03531324302204 0.23329839279087 0.92361457149210 35.453 > 20 108 Cl 0.53531324302204 0.23329839279087 0.92361457149210 35.453 > 20 109 Cl 0.13249138476901 0.49135250349310 0.25857282020949 35.453 > 21 110 Cl 0.63249138476901 0.49135250349310 0.25857282020949 35.453 > 21 111 Cl 0.21468675697796 0.73329839279087 0.57638542850790 35.453 > 22 112 Cl 0.71468675697796 0.73329839279087 0.57638542850790 35.453 > 22 113 Cl 0.28531324302204 0.26670160720913 0.42361457149210 35.453 > 23 114 Cl 0.78531324302204 0.26670160720913 0.42361457149210 35.453 > 23 115 Cl 0.36750861523099 0.50864749650690 0.74142717979051 35.453 > 24 116 Cl 0.86750861523099 0.50864749650690 0.74142717979051 35.453 > 24 117 Cl 0.46468675697796 0.76670160720913 0.07638542850791 35.453 > 25 118 Cl 0.96468675697796 0.76670160720913 0.07638542850791 35.453 > 25 119 Cl 0.37177724572728 0.24133949868800 0.75857702151338 35.453 > 26 120 Cl 0.87177724572728 0.24133949868800 0.75857702151338 35.453 > 26 121 Cl 0.20009731591842 0.25412956438859 0.57554274005147 35.453 > 27 122 Cl 0.70009731591842 0.25412956438859 0.57554274005147 35.453 > 27 123 Cl 0.21267667620669 0.49587551344877 0.57554023213167 35.453 > 28 124 Cl 0.71267667620669 0.49587551344877 0.57554023213167 35.453 > 28 125 Cl 0.45009731591842 0.24587043561141 0.07554274005147 35.453 > 29 126 Cl 0.95009731591841 0.24587043561141 0.07554274005147 35.453 > 29 127 Cl 0.38249138476901 0.00864749650690 0.75857282020949 35.453 > 30 128 Cl 0.88249138476901 0.00864749650690 0.75857282020949 35.453 > 30 129 Cl 0.12177724572728 0.25866050131200 0.25857702151338 35.453 > 31 130 Cl 0.62177724572728 0.25866050131200 0.25857702151338 35.453 > 31 131 Cl 0.05147799725450 0.48329948654355 0.42361070097463 35.453 > 32 132 Cl 0.55147799725450 0.48329948654355 0.42361070097463 35.453 > 32 133 Cl 0.28732332379331 0.49587551344877 0.92445976786833 35.453 > 33 134 Cl 0.78732332379331 0.49587551344877 0.92445976786833 35.453 > 33 135 Cl 0.44852200274550 0.48329948654355 0.07638929902537 35.453 > 34 136 Cl 0.94852200274550 0.48329948654355 0.07638929902537 35.453 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1714459 0.0000000 -0.0022604 0.0000000 3.1191137 0.0000000 -0.0022612 0.0000000 3.1677952 -------------------------- Born effective charges -------------------------- 1 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 2 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 3 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 4 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 5 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 6 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 7 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 8 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 9 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 10 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 11 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 12 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 13 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 14 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 15 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 16 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 17 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 18 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 19 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 20 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 21 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 22 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 23 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 24 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 25 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 26 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 27 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 28 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 29 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 30 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 31 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 32 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 33 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 34 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 408/408 Permutation basis: 26562/26562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5356 Number of blocks in projector: 5356 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1158 / 1158 (1) 151 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5356, 5280), data: False |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1158, 1141), data: False |-- (1158, 20), data: (1158, 37) @ (37, 20) |-- (158, 151), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 136 / 136 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 1040 - Time: 1.856 Solver_block: 200 / 1040 - Time: 1.625 Solver_block: 300 / 1040 - Time: 1.628 Solver_block: 400 / 1040 - Time: 1.631 Solver_block: 500 / 1040 - Time: 1.625 Solver_block: 600 / 1040 - Time: 1.629 Solver_block: 700 / 1040 - Time: 1.641 Solver_block: 800 / 1040 - Time: 1.623 Solver_block: 900 / 1040 - Time: 1.627 Solver_block: 1000 / 1040 - Time: 1.659 Solver_block: 1040 / 1040 - Time: 0.776 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.747 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 408/408 Permutation basis: 26562/26562 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 5356 Number of blocks in projector: 5356 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1158 Use submatrix version of eigh solver. (1) Block: 500 / 1158 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 1000 / 1158 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 239 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 1158 / 1158 (1) 151 eigenvectors found. (1) Complementary block size: 37 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1154 Use submatrix version of eigh solver. (1) Block: 500 / 1154 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1000 / 1154 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1154 / 1154 (1) 140 eigenvectors found. (1) Complementary block size: 46 (1) Compute compressed projector. (1) Use standard solver. (1) 30 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 630 Use submatrix version of eigh solver. (1) Block: 500 / 630 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 17 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 491 eigenvectors found. (1) Block: 630 / 630 (1) 121 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. Tree of FC basis block matrices: - (5356, 5280), data: False |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (630, 621), data: False |-- (630, 9), data: (630, 18) @ (18, 9) |-- (130, 121), data: True |-- (500, 491), data: False |-- (500, 8), data: (500, 17) @ (17, 8) |-- (250, 242), data: True |-- (250, 241), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1154, 1138), data: False |-- (1154, 30), data: (1154, 46) @ (46, 30) |-- (154, 140), data: True |-- (500, 484), data: False |-- (500, 12), data: (500, 28) @ (28, 12) |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (1158, 1141), data: False |-- (1158, 20), data: (1158, 37) @ (37, 20) |-- (158, 151), data: True |-- (500, 487), data: False |-- (500, 11), data: (500, 24) @ (24, 11) |-- (250, 239), data: True |-- (250, 237), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:32:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:32:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [ 0.5 0.5 -1. ] [ 0.5 -0.5 0. ] [ 0. 0. -1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.032276375012001 7.163092725000000 0.000000000000000 b 5.032276375012001 -7.163092725000000 0.000000000000000 c -5.031158125313249 0.000000000000000 -14.911243327593414 Atomic positions (fractional): 1 Ba 0.87499233782082 0.62500766217918 0.75000000000000 137.327 2 Ba 0.79115493277383 0.04115748644138 0.58234061033021 137.327 3 Ba 0.54115748644138 0.29115493277383 0.08234061033021 137.327 4 Ba 0.45884251355862 0.70884506722617 0.91765938966979 137.327 5 Ba 0.20884506722617 0.95884251355862 0.41765938966979 137.327 6 Ba 0.12500766217918 0.37499233782082 0.25000000000000 137.327 7 La 0.95539431177240 0.20538554388852 0.91075877022325 138.905 8 La 0.70538554388852 0.45539431177240 0.41075877022325 138.905 9 La 0.29461445611148 0.54460568822760 0.58924122977675 138.905 10 La 0.04460568822760 0.79461445611148 0.08924122977675 138.905 11 Cl 0.69604580699081 0.66264478007791 0.07638929902537 35.453 12 Cl 0.85393760683293 0.84568863373047 0.92445976786833 35.453 13 Cl 0.83735521992209 0.80395419300919 0.42361070097463 35.453 14 Cl 0.75636202874681 0.27368303137082 0.25857702151338 35.453 15 Cl 0.98494255416455 0.00223754717836 0.75857282020949 35.453 16 Cl 0.92947767260323 0.42121854382605 0.07554274005147 35.453 17 Cl 0.65431136626953 0.64606239316707 0.57554023213167 35.453 18 Cl 0.92121854382605 0.42947767260323 0.57554274005147 35.453 19 Cl 0.77368303137082 0.25636202874681 0.75857702151338 35.453 20 Cl 0.38031030734285 0.91371352176112 0.07638542850790 35.453 21 Cl 0.49776245282164 0.51505744583545 0.74142717979051 35.453 22 Cl 0.58628647823888 0.11968969265715 0.42361457149210 35.453 23 Cl 0.41371352176112 0.88031030734285 0.57638542850790 35.453 24 Cl 0.50223754717836 0.48494255416455 0.25857282020949 35.453 25 Cl 0.61968969265715 0.08628647823888 0.92361457149210 35.453 26 Cl 0.22631696862918 0.74363797125319 0.24142297848662 35.453 27 Cl 0.07878145617395 0.57052232739677 0.42445725994853 35.453 28 Cl 0.34568863373047 0.35393760683293 0.42445976786833 35.453 29 Cl 0.07052232739677 0.57878145617395 0.92445725994853 35.453 30 Cl 0.01505744583545 0.99776245282164 0.24142717979051 35.453 31 Cl 0.24363797125319 0.72631696862918 0.74142297848662 35.453 32 Cl 0.16264478007791 0.19604580699081 0.57638929902537 35.453 33 Cl 0.14606239316707 0.15431136626953 0.07554023213167 35.453 34 Cl 0.30395419300919 0.33735521992209 0.92361070097463 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.129105500048002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.326185450000001 0.000000000000000 c -5.033394624710752 0.000000000000000 14.911243327593414 Atomic positions (fractional): 1 Ba 0.00000000000000 0.12499233782083 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.12499233782083 0.25000000000000 137.327 > 1 3 Ba 0.41690779963870 0.37499872316622 0.41765938966979 137.327 > 3 4 Ba 0.91690779963870 0.37499872316622 0.41765938966979 137.327 > 3 5 Ba 0.16690779963870 0.12500127683378 0.91765938966979 137.327 > 5 6 Ba 0.66690779963870 0.12500127683378 0.91765938966979 137.327 > 5 7 Ba 0.33309220036130 0.87499872316622 0.08234061033021 137.327 > 7 8 Ba 0.83309220036130 0.87499872316622 0.08234061033021 137.327 > 7 9 Ba 0.08309220036130 0.62500127683378 0.58234061033021 137.327 > 9 10 Ba 0.58309220036130 0.62500127683378 0.58234061033021 137.327 > 9 11 Ba 0.00000000000000 0.87500766217918 0.75000000000000 137.327 > 11 12 Ba 0.50000000000000 0.87500766217918 0.75000000000000 137.327 > 11 13 Ba 0.25000000000000 0.62499233782082 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.62499233782082 0.25000000000000 137.327 > 1 15 Ba 0.16690779963870 0.87499872316622 0.41765938966979 137.327 > 3 16 Ba 0.66690779963870 0.87499872316622 0.41765938966979 137.327 > 3 17 Ba 0.41690779963870 0.62500127683378 0.91765938966979 137.327 > 5 18 Ba 0.91690779963870 0.62500127683378 0.91765938966979 137.327 > 5 19 Ba 0.08309220036130 0.37499872316622 0.08234061033021 137.327 > 7 20 Ba 0.58309220036130 0.37499872316622 0.08234061033021 137.327 > 7 21 Ba 0.33309220036130 0.12500127683378 0.58234061033021 137.327 > 9 22 Ba 0.83309220036130 0.12500127683378 0.58234061033021 137.327 > 9 23 Ba 0.25000000000000 0.37500766217918 0.75000000000000 137.327 > 11 24 Ba 0.75000000000000 0.37500766217918 0.75000000000000 137.327 > 11 25 La 0.33481557880361 0.37500438394194 0.08924122977675 138.905 > 25 26 La 0.83481557880361 0.37500438394194 0.08924122977675 138.905 > 25 27 La 0.08481557880361 0.12499561605806 0.58924122977675 138.905 > 27 28 La 0.58481557880361 0.12499561605806 0.58924122977675 138.905 > 27 29 La 0.41518442119639 0.87500438394194 0.41075877022325 138.905 > 29 30 La 0.91518442119639 0.87500438394194 0.41075877022325 138.905 > 29 31 La 0.16518442119639 0.62499561605806 0.91075877022325 138.905 > 31 32 La 0.66518442119639 0.62499561605806 0.91075877022325 138.905 > 31 33 La 0.08481557880361 0.87500438394194 0.08924122977675 138.905 > 25 34 La 0.58481557880361 0.87500438394194 0.08924122977675 138.905 > 25 35 La 0.33481557880361 0.62499561605806 0.58924122977675 138.905 > 27 36 La 0.83481557880361 0.62499561605806 0.58924122977675 138.905 > 27 37 La 0.16518442119639 0.37500438394194 0.41075877022325 138.905 > 29 38 La 0.66518442119639 0.37500438394194 0.41075877022325 138.905 > 29 39 La 0.41518442119639 0.12499561605806 0.91075877022325 138.905 > 31 40 La 0.91518442119639 0.12499561605806 0.91075877022325 138.905 > 31 41 Cl 0.30147799725450 0.01670051345645 0.92361070097463 35.453 > 41 42 Cl 0.80147799725450 0.01670051345645 0.92361070097463 35.453 > 41 43 Cl 0.46267667620669 0.00412448655123 0.07554023213167 35.453 > 43 44 Cl 0.96267667620669 0.00412448655123 0.07554023213167 35.453 > 43 45 Cl 0.19852200274550 0.01670051345645 0.57638929902537 35.453 > 45 46 Cl 0.69852200274550 0.01670051345645 0.57638929902537 35.453 > 45 47 Cl 0.12822275427272 0.24133949868800 0.74142297848662 35.453 > 47 48 Cl 0.62822275427272 0.24133949868800 0.74142297848662 35.453 > 47 49 Cl 0.36750861523099 0.49135250349310 0.24142717979052 35.453 > 49 50 Cl 0.86750861523099 0.49135250349310 0.24142717979052 35.453 > 49 51 Cl 0.29990268408158 0.25412956438859 0.92445725994853 35.453 > 51 52 Cl 0.79990268408159 0.25412956438859 0.92445725994853 35.453 > 51 53 Cl 0.03732332379331 0.00412448655123 0.42445976786833 35.453 > 53 54 Cl 0.53732332379331 0.00412448655123 0.42445976786833 35.453 > 53 55 Cl 0.04990268408158 0.24587043561141 0.42445725994853 35.453 > 55 56 Cl 0.54990268408158 0.24587043561141 0.42445725994853 35.453 > 55 57 Cl 0.37822275427272 0.25866050131200 0.24142297848662 35.453 > 57 58 Cl 0.87822275427272 0.25866050131200 0.24142297848662 35.453 > 57 59 Cl 0.28531324302204 0.73329839279087 0.92361457149210 35.453 > 59 60 Cl 0.78531324302204 0.73329839279087 0.92361457149210 35.453 > 59 61 Cl 0.38249138476901 0.99135250349310 0.25857282020949 35.453 > 61 62 Cl 0.88249138476901 0.99135250349310 0.25857282020949 35.453 > 61 63 Cl 0.46468675697796 0.23329839279087 0.57638542850790 35.453 > 63 64 Cl 0.96468675697796 0.23329839279087 0.57638542850790 35.453 > 63 65 Cl 0.03531324302204 0.76670160720913 0.42361457149210 35.453 > 65 66 Cl 0.53531324302204 0.76670160720913 0.42361457149210 35.453 > 65 67 Cl 0.11750861523099 0.00864749650690 0.74142717979051 35.453 > 67 68 Cl 0.61750861523099 0.00864749650690 0.74142717979051 35.453 > 67 69 Cl 0.21468675697796 0.26670160720913 0.07638542850791 35.453 > 69 70 Cl 0.71468675697796 0.26670160720913 0.07638542850791 35.453 > 69 71 Cl 0.12177724572728 0.74133949868800 0.75857702151338 35.453 > 71 72 Cl 0.62177724572728 0.74133949868800 0.75857702151338 35.453 > 71 73 Cl 0.45009731591842 0.75412956438859 0.57554274005147 35.453 > 73 74 Cl 0.95009731591841 0.75412956438859 0.57554274005147 35.453 > 73 75 Cl 0.46267667620669 0.99587551344877 0.57554023213167 35.453 > 75 76 Cl 0.96267667620669 0.99587551344877 0.57554023213167 35.453 > 75 77 Cl 0.20009731591842 0.74587043561141 0.07554274005147 35.453 > 77 78 Cl 0.70009731591841 0.74587043561141 0.07554274005147 35.453 > 77 79 Cl 0.13249138476901 0.50864749650690 0.75857282020949 35.453 > 79 80 Cl 0.63249138476901 0.50864749650690 0.75857282020949 35.453 > 79 81 Cl 0.37177724572728 0.75866050131200 0.25857702151338 35.453 > 81 82 Cl 0.87177724572728 0.75866050131200 0.25857702151338 35.453 > 81 83 Cl 0.30147799725450 0.98329948654355 0.42361070097463 35.453 > 83 84 Cl 0.80147799725450 0.98329948654355 0.42361070097463 35.453 > 83 85 Cl 0.03732332379331 0.99587551344877 0.92445976786833 35.453 > 85 86 Cl 0.53732332379331 0.99587551344877 0.92445976786833 35.453 > 85 87 Cl 0.19852200274550 0.98329948654355 0.07638929902537 35.453 > 87 88 Cl 0.69852200274550 0.98329948654355 0.07638929902537 35.453 > 87 89 Cl 0.05147799725450 0.51670051345645 0.92361070097463 35.453 > 41 90 Cl 0.55147799725450 0.51670051345645 0.92361070097463 35.453 > 41 91 Cl 0.21267667620669 0.50412448655123 0.07554023213167 35.453 > 43 92 Cl 0.71267667620669 0.50412448655123 0.07554023213167 35.453 > 43 93 Cl 0.44852200274550 0.51670051345645 0.57638929902537 35.453 > 45 94 Cl 0.94852200274550 0.51670051345645 0.57638929902537 35.453 > 45 95 Cl 0.37822275427272 0.74133949868800 0.74142297848662 35.453 > 47 96 Cl 0.87822275427272 0.74133949868800 0.74142297848662 35.453 > 47 97 Cl 0.11750861523099 0.99135250349310 0.24142717979052 35.453 > 49 98 Cl 0.61750861523099 0.99135250349310 0.24142717979052 35.453 > 49 99 Cl 0.04990268408158 0.75412956438859 0.92445725994853 35.453 > 51 100 Cl 0.54990268408158 0.75412956438859 0.92445725994853 35.453 > 51 101 Cl 0.28732332379331 0.50412448655123 0.42445976786833 35.453 > 53 102 Cl 0.78732332379331 0.50412448655123 0.42445976786833 35.453 > 53 103 Cl 0.29990268408158 0.74587043561141 0.42445725994853 35.453 > 55 104 Cl 0.79990268408158 0.74587043561141 0.42445725994853 35.453 > 55 105 Cl 0.12822275427272 0.75866050131200 0.24142297848662 35.453 > 57 106 Cl 0.62822275427272 0.75866050131200 0.24142297848662 35.453 > 57 107 Cl 0.03531324302204 0.23329839279087 0.92361457149210 35.453 > 59 108 Cl 0.53531324302204 0.23329839279087 0.92361457149210 35.453 > 59 109 Cl 0.13249138476901 0.49135250349310 0.25857282020949 35.453 > 61 110 Cl 0.63249138476901 0.49135250349310 0.25857282020949 35.453 > 61 111 Cl 0.21468675697796 0.73329839279087 0.57638542850790 35.453 > 63 112 Cl 0.71468675697796 0.73329839279087 0.57638542850790 35.453 > 63 113 Cl 0.28531324302204 0.26670160720913 0.42361457149210 35.453 > 65 114 Cl 0.78531324302204 0.26670160720913 0.42361457149210 35.453 > 65 115 Cl 0.36750861523099 0.50864749650690 0.74142717979051 35.453 > 67 116 Cl 0.86750861523099 0.50864749650690 0.74142717979051 35.453 > 67 117 Cl 0.46468675697796 0.76670160720913 0.07638542850791 35.453 > 69 118 Cl 0.96468675697796 0.76670160720913 0.07638542850791 35.453 > 69 119 Cl 0.37177724572728 0.24133949868800 0.75857702151338 35.453 > 71 120 Cl 0.87177724572728 0.24133949868800 0.75857702151338 35.453 > 71 121 Cl 0.20009731591842 0.25412956438859 0.57554274005147 35.453 > 73 122 Cl 0.70009731591842 0.25412956438859 0.57554274005147 35.453 > 73 123 Cl 0.21267667620669 0.49587551344877 0.57554023213167 35.453 > 75 124 Cl 0.71267667620669 0.49587551344877 0.57554023213167 35.453 > 75 125 Cl 0.45009731591842 0.24587043561141 0.07554274005147 35.453 > 77 126 Cl 0.95009731591841 0.24587043561141 0.07554274005147 35.453 > 77 127 Cl 0.38249138476901 0.00864749650690 0.75857282020949 35.453 > 79 128 Cl 0.88249138476901 0.00864749650690 0.75857282020949 35.453 > 79 129 Cl 0.12177724572728 0.25866050131200 0.25857702151338 35.453 > 81 130 Cl 0.62177724572728 0.25866050131200 0.25857702151338 35.453 > 81 131 Cl 0.05147799725450 0.48329948654355 0.42361070097463 35.453 > 83 132 Cl 0.55147799725450 0.48329948654355 0.42361070097463 35.453 > 83 133 Cl 0.28732332379331 0.49587551344877 0.92445976786833 35.453 > 85 134 Cl 0.78732332379331 0.49587551344877 0.92445976786833 35.453 > 85 135 Cl 0.44852200274550 0.48329948654355 0.07638929902537 35.453 > 87 136 Cl 0.94852200274550 0.48329948654355 0.07638929902537 35.453 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1714459 0.0000000 -0.0022604 0.0000000 3.1191137 0.0000000 -0.0022612 0.0000000 3.1677952 -------------------------- Born effective charges -------------------------- 1 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 2 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 3 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 4 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 5 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 6 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 7 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 8 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 9 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 10 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 11 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 12 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 13 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 14 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 15 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 16 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 17 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 18 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 19 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 20 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 21 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 22 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 23 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 24 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 25 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 26 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 27 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 28 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 29 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 30 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 31 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 32 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 33 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 34 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 47, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0032 0.0000 0.0095] [ 0.0032 0.0000 -0.0095] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:33:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:33:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [ 0.5 0.5 -1. ] [ 0.5 -0.5 0. ] [ 0. 0. -1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.032276375012001 7.163092725000000 0.000000000000000 b 5.032276375012001 -7.163092725000000 0.000000000000000 c -5.031158125313249 0.000000000000000 -14.911243327593414 Atomic positions (fractional): 1 Ba 0.87499233782082 0.62500766217918 0.75000000000000 137.327 2 Ba 0.79115493277383 0.04115748644138 0.58234061033021 137.327 3 Ba 0.54115748644138 0.29115493277383 0.08234061033021 137.327 4 Ba 0.45884251355862 0.70884506722617 0.91765938966979 137.327 5 Ba 0.20884506722617 0.95884251355862 0.41765938966979 137.327 6 Ba 0.12500766217918 0.37499233782082 0.25000000000000 137.327 7 La 0.95539431177240 0.20538554388852 0.91075877022325 138.905 8 La 0.70538554388852 0.45539431177240 0.41075877022325 138.905 9 La 0.29461445611148 0.54460568822760 0.58924122977675 138.905 10 La 0.04460568822760 0.79461445611148 0.08924122977675 138.905 11 Cl 0.69604580699081 0.66264478007791 0.07638929902537 35.453 12 Cl 0.85393760683293 0.84568863373047 0.92445976786833 35.453 13 Cl 0.83735521992209 0.80395419300919 0.42361070097463 35.453 14 Cl 0.75636202874681 0.27368303137082 0.25857702151338 35.453 15 Cl 0.98494255416455 0.00223754717836 0.75857282020949 35.453 16 Cl 0.92947767260323 0.42121854382605 0.07554274005147 35.453 17 Cl 0.65431136626953 0.64606239316707 0.57554023213167 35.453 18 Cl 0.92121854382605 0.42947767260323 0.57554274005147 35.453 19 Cl 0.77368303137082 0.25636202874681 0.75857702151338 35.453 20 Cl 0.38031030734285 0.91371352176112 0.07638542850790 35.453 21 Cl 0.49776245282164 0.51505744583545 0.74142717979051 35.453 22 Cl 0.58628647823888 0.11968969265715 0.42361457149210 35.453 23 Cl 0.41371352176112 0.88031030734285 0.57638542850790 35.453 24 Cl 0.50223754717836 0.48494255416455 0.25857282020949 35.453 25 Cl 0.61968969265715 0.08628647823888 0.92361457149210 35.453 26 Cl 0.22631696862918 0.74363797125319 0.24142297848662 35.453 27 Cl 0.07878145617395 0.57052232739677 0.42445725994853 35.453 28 Cl 0.34568863373047 0.35393760683293 0.42445976786833 35.453 29 Cl 0.07052232739677 0.57878145617395 0.92445725994853 35.453 30 Cl 0.01505744583545 0.99776245282164 0.24142717979051 35.453 31 Cl 0.24363797125319 0.72631696862918 0.74142297848662 35.453 32 Cl 0.16264478007791 0.19604580699081 0.57638929902537 35.453 33 Cl 0.14606239316707 0.15431136626953 0.07554023213167 35.453 34 Cl 0.30395419300919 0.33735521992209 0.92361070097463 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.129105500048002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.326185450000001 0.000000000000000 c -5.033394624710752 0.000000000000000 14.911243327593414 Atomic positions (fractional): 1 Ba 0.00000000000000 0.12499233782083 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.12499233782083 0.25000000000000 137.327 > 1 3 Ba 0.41690779963870 0.37499872316622 0.41765938966979 137.327 > 3 4 Ba 0.91690779963870 0.37499872316622 0.41765938966979 137.327 > 3 5 Ba 0.16690779963870 0.12500127683378 0.91765938966979 137.327 > 5 6 Ba 0.66690779963870 0.12500127683378 0.91765938966979 137.327 > 5 7 Ba 0.33309220036130 0.87499872316622 0.08234061033021 137.327 > 7 8 Ba 0.83309220036130 0.87499872316622 0.08234061033021 137.327 > 7 9 Ba 0.08309220036130 0.62500127683378 0.58234061033021 137.327 > 9 10 Ba 0.58309220036130 0.62500127683378 0.58234061033021 137.327 > 9 11 Ba 0.00000000000000 0.87500766217918 0.75000000000000 137.327 > 11 12 Ba 0.50000000000000 0.87500766217918 0.75000000000000 137.327 > 11 13 Ba 0.25000000000000 0.62499233782082 0.25000000000000 137.327 > 1 14 Ba 0.75000000000000 0.62499233782082 0.25000000000000 137.327 > 1 15 Ba 0.16690779963870 0.87499872316622 0.41765938966979 137.327 > 3 16 Ba 0.66690779963870 0.87499872316622 0.41765938966979 137.327 > 3 17 Ba 0.41690779963870 0.62500127683378 0.91765938966979 137.327 > 5 18 Ba 0.91690779963870 0.62500127683378 0.91765938966979 137.327 > 5 19 Ba 0.08309220036130 0.37499872316622 0.08234061033021 137.327 > 7 20 Ba 0.58309220036130 0.37499872316622 0.08234061033021 137.327 > 7 21 Ba 0.33309220036130 0.12500127683378 0.58234061033021 137.327 > 9 22 Ba 0.83309220036130 0.12500127683378 0.58234061033021 137.327 > 9 23 Ba 0.25000000000000 0.37500766217918 0.75000000000000 137.327 > 11 24 Ba 0.75000000000000 0.37500766217918 0.75000000000000 137.327 > 11 25 La 0.33481557880361 0.37500438394194 0.08924122977675 138.905 > 25 26 La 0.83481557880361 0.37500438394194 0.08924122977675 138.905 > 25 27 La 0.08481557880361 0.12499561605806 0.58924122977675 138.905 > 27 28 La 0.58481557880361 0.12499561605806 0.58924122977675 138.905 > 27 29 La 0.41518442119639 0.87500438394194 0.41075877022325 138.905 > 29 30 La 0.91518442119639 0.87500438394194 0.41075877022325 138.905 > 29 31 La 0.16518442119639 0.62499561605806 0.91075877022325 138.905 > 31 32 La 0.66518442119639 0.62499561605806 0.91075877022325 138.905 > 31 33 La 0.08481557880361 0.87500438394194 0.08924122977675 138.905 > 25 34 La 0.58481557880361 0.87500438394194 0.08924122977675 138.905 > 25 35 La 0.33481557880361 0.62499561605806 0.58924122977675 138.905 > 27 36 La 0.83481557880361 0.62499561605806 0.58924122977675 138.905 > 27 37 La 0.16518442119639 0.37500438394194 0.41075877022325 138.905 > 29 38 La 0.66518442119639 0.37500438394194 0.41075877022325 138.905 > 29 39 La 0.41518442119639 0.12499561605806 0.91075877022325 138.905 > 31 40 La 0.91518442119639 0.12499561605806 0.91075877022325 138.905 > 31 41 Cl 0.30147799725450 0.01670051345645 0.92361070097463 35.453 > 41 42 Cl 0.80147799725450 0.01670051345645 0.92361070097463 35.453 > 41 43 Cl 0.46267667620669 0.00412448655123 0.07554023213167 35.453 > 43 44 Cl 0.96267667620669 0.00412448655123 0.07554023213167 35.453 > 43 45 Cl 0.19852200274550 0.01670051345645 0.57638929902537 35.453 > 45 46 Cl 0.69852200274550 0.01670051345645 0.57638929902537 35.453 > 45 47 Cl 0.12822275427272 0.24133949868800 0.74142297848662 35.453 > 47 48 Cl 0.62822275427272 0.24133949868800 0.74142297848662 35.453 > 47 49 Cl 0.36750861523099 0.49135250349310 0.24142717979052 35.453 > 49 50 Cl 0.86750861523099 0.49135250349310 0.24142717979052 35.453 > 49 51 Cl 0.29990268408158 0.25412956438859 0.92445725994853 35.453 > 51 52 Cl 0.79990268408159 0.25412956438859 0.92445725994853 35.453 > 51 53 Cl 0.03732332379331 0.00412448655123 0.42445976786833 35.453 > 53 54 Cl 0.53732332379331 0.00412448655123 0.42445976786833 35.453 > 53 55 Cl 0.04990268408158 0.24587043561141 0.42445725994853 35.453 > 55 56 Cl 0.54990268408158 0.24587043561141 0.42445725994853 35.453 > 55 57 Cl 0.37822275427272 0.25866050131200 0.24142297848662 35.453 > 57 58 Cl 0.87822275427272 0.25866050131200 0.24142297848662 35.453 > 57 59 Cl 0.28531324302204 0.73329839279087 0.92361457149210 35.453 > 59 60 Cl 0.78531324302204 0.73329839279087 0.92361457149210 35.453 > 59 61 Cl 0.38249138476901 0.99135250349310 0.25857282020949 35.453 > 61 62 Cl 0.88249138476901 0.99135250349310 0.25857282020949 35.453 > 61 63 Cl 0.46468675697796 0.23329839279087 0.57638542850790 35.453 > 63 64 Cl 0.96468675697796 0.23329839279087 0.57638542850790 35.453 > 63 65 Cl 0.03531324302204 0.76670160720913 0.42361457149210 35.453 > 65 66 Cl 0.53531324302204 0.76670160720913 0.42361457149210 35.453 > 65 67 Cl 0.11750861523099 0.00864749650690 0.74142717979051 35.453 > 67 68 Cl 0.61750861523099 0.00864749650690 0.74142717979051 35.453 > 67 69 Cl 0.21468675697796 0.26670160720913 0.07638542850791 35.453 > 69 70 Cl 0.71468675697796 0.26670160720913 0.07638542850791 35.453 > 69 71 Cl 0.12177724572728 0.74133949868800 0.75857702151338 35.453 > 71 72 Cl 0.62177724572728 0.74133949868800 0.75857702151338 35.453 > 71 73 Cl 0.45009731591842 0.75412956438859 0.57554274005147 35.453 > 73 74 Cl 0.95009731591841 0.75412956438859 0.57554274005147 35.453 > 73 75 Cl 0.46267667620669 0.99587551344877 0.57554023213167 35.453 > 75 76 Cl 0.96267667620669 0.99587551344877 0.57554023213167 35.453 > 75 77 Cl 0.20009731591842 0.74587043561141 0.07554274005147 35.453 > 77 78 Cl 0.70009731591841 0.74587043561141 0.07554274005147 35.453 > 77 79 Cl 0.13249138476901 0.50864749650690 0.75857282020949 35.453 > 79 80 Cl 0.63249138476901 0.50864749650690 0.75857282020949 35.453 > 79 81 Cl 0.37177724572728 0.75866050131200 0.25857702151338 35.453 > 81 82 Cl 0.87177724572728 0.75866050131200 0.25857702151338 35.453 > 81 83 Cl 0.30147799725450 0.98329948654355 0.42361070097463 35.453 > 83 84 Cl 0.80147799725450 0.98329948654355 0.42361070097463 35.453 > 83 85 Cl 0.03732332379331 0.99587551344877 0.92445976786833 35.453 > 85 86 Cl 0.53732332379331 0.99587551344877 0.92445976786833 35.453 > 85 87 Cl 0.19852200274550 0.98329948654355 0.07638929902537 35.453 > 87 88 Cl 0.69852200274550 0.98329948654355 0.07638929902537 35.453 > 87 89 Cl 0.05147799725450 0.51670051345645 0.92361070097463 35.453 > 41 90 Cl 0.55147799725450 0.51670051345645 0.92361070097463 35.453 > 41 91 Cl 0.21267667620669 0.50412448655123 0.07554023213167 35.453 > 43 92 Cl 0.71267667620669 0.50412448655123 0.07554023213167 35.453 > 43 93 Cl 0.44852200274550 0.51670051345645 0.57638929902537 35.453 > 45 94 Cl 0.94852200274550 0.51670051345645 0.57638929902537 35.453 > 45 95 Cl 0.37822275427272 0.74133949868800 0.74142297848662 35.453 > 47 96 Cl 0.87822275427272 0.74133949868800 0.74142297848662 35.453 > 47 97 Cl 0.11750861523099 0.99135250349310 0.24142717979052 35.453 > 49 98 Cl 0.61750861523099 0.99135250349310 0.24142717979052 35.453 > 49 99 Cl 0.04990268408158 0.75412956438859 0.92445725994853 35.453 > 51 100 Cl 0.54990268408158 0.75412956438859 0.92445725994853 35.453 > 51 101 Cl 0.28732332379331 0.50412448655123 0.42445976786833 35.453 > 53 102 Cl 0.78732332379331 0.50412448655123 0.42445976786833 35.453 > 53 103 Cl 0.29990268408158 0.74587043561141 0.42445725994853 35.453 > 55 104 Cl 0.79990268408158 0.74587043561141 0.42445725994853 35.453 > 55 105 Cl 0.12822275427272 0.75866050131200 0.24142297848662 35.453 > 57 106 Cl 0.62822275427272 0.75866050131200 0.24142297848662 35.453 > 57 107 Cl 0.03531324302204 0.23329839279087 0.92361457149210 35.453 > 59 108 Cl 0.53531324302204 0.23329839279087 0.92361457149210 35.453 > 59 109 Cl 0.13249138476901 0.49135250349310 0.25857282020949 35.453 > 61 110 Cl 0.63249138476901 0.49135250349310 0.25857282020949 35.453 > 61 111 Cl 0.21468675697796 0.73329839279087 0.57638542850790 35.453 > 63 112 Cl 0.71468675697796 0.73329839279087 0.57638542850790 35.453 > 63 113 Cl 0.28531324302204 0.26670160720913 0.42361457149210 35.453 > 65 114 Cl 0.78531324302204 0.26670160720913 0.42361457149210 35.453 > 65 115 Cl 0.36750861523099 0.50864749650690 0.74142717979051 35.453 > 67 116 Cl 0.86750861523099 0.50864749650690 0.74142717979051 35.453 > 67 117 Cl 0.46468675697796 0.76670160720913 0.07638542850791 35.453 > 69 118 Cl 0.96468675697796 0.76670160720913 0.07638542850791 35.453 > 69 119 Cl 0.37177724572728 0.24133949868800 0.75857702151338 35.453 > 71 120 Cl 0.87177724572728 0.24133949868800 0.75857702151338 35.453 > 71 121 Cl 0.20009731591842 0.25412956438859 0.57554274005147 35.453 > 73 122 Cl 0.70009731591842 0.25412956438859 0.57554274005147 35.453 > 73 123 Cl 0.21267667620669 0.49587551344877 0.57554023213167 35.453 > 75 124 Cl 0.71267667620669 0.49587551344877 0.57554023213167 35.453 > 75 125 Cl 0.45009731591842 0.24587043561141 0.07554274005147 35.453 > 77 126 Cl 0.95009731591841 0.24587043561141 0.07554274005147 35.453 > 77 127 Cl 0.38249138476901 0.00864749650690 0.75857282020949 35.453 > 79 128 Cl 0.88249138476901 0.00864749650690 0.75857282020949 35.453 > 79 129 Cl 0.12177724572728 0.25866050131200 0.25857702151338 35.453 > 81 130 Cl 0.62177724572728 0.25866050131200 0.25857702151338 35.453 > 81 131 Cl 0.05147799725450 0.48329948654355 0.42361070097463 35.453 > 83 132 Cl 0.55147799725450 0.48329948654355 0.42361070097463 35.453 > 83 133 Cl 0.28732332379331 0.49587551344877 0.92445976786833 35.453 > 85 134 Cl 0.78732332379331 0.49587551344877 0.92445976786833 35.453 > 85 135 Cl 0.44852200274550 0.48329948654355 0.07638929902537 35.453 > 87 136 Cl 0.94852200274550 0.48329948654355 0.07638929902537 35.453 > 87 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1714459 0.0000000 -0.0022604 0.0000000 3.1191137 0.0000000 -0.0022612 0.0000000 3.1677952 -------------------------- Born effective charges -------------------------- 1 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 2 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 3 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 4 Ba 2.8656755 0.1139442 -0.0016659 0.1707901 2.4720381 -0.0003138 -0.0019632 -0.0001596 2.6836600 5 Ba 2.8656755 -0.1139442 -0.0016659 -0.1707901 2.4720381 0.0003138 -0.0019632 0.0001596 2.6836600 6 Ba 2.3813021 0.0000000 -0.0009473 0.0000000 2.9524355 0.0000000 -0.0025284 0.0000000 2.6882706 7 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 8 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 9 La 3.9776386 0.0867335 -0.0001452 0.0943532 3.8885179 0.0001505 -0.0022780 0.0014589 3.9947121 10 La 3.9776386 -0.0867335 -0.0001452 -0.0943532 3.8885179 -0.0001505 -0.0022780 -0.0014589 3.9947121 11 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 12 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 13 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 14 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 15 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 16 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 17 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 18 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 19 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 20 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 21 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 22 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 23 Cl -1.8826049 0.3103731 -0.1031990 0.2930238 -1.2617128 0.4002231 -0.0740441 0.3835209 -0.8486828 24 Cl -0.8744656 -0.4346863 0.0960076 -0.4138422 -1.2776774 0.2876182 0.0757327 0.3383489 -1.7782009 25 Cl -1.8826049 -0.3103731 -0.1031990 -0.2930238 -1.2617128 -0.4002231 -0.0740441 -0.3835209 -0.8486828 26 Cl -0.8740059 0.4338398 -0.0943124 0.4133856 -1.2775051 0.2873669 -0.0724908 0.3373355 -1.7761363 27 Cl -1.2607672 -0.2556953 0.0426980 -0.2542936 -1.3793450 0.2601438 -0.0120888 0.1856233 -1.3838140 28 Cl -1.2606007 -0.2546489 -0.0411187 -0.2535599 -1.3790586 -0.2608198 0.0144585 -0.1857670 -1.3866694 29 Cl -1.2607672 0.2556953 0.0426980 0.2542936 -1.3793450 -0.2601438 -0.0120888 -0.1856233 -1.3838140 30 Cl -0.8744656 0.4346863 0.0960076 0.4138422 -1.2776774 -0.2876182 0.0757327 -0.3383489 -1.7782009 31 Cl -0.8740059 -0.4338398 -0.0943124 -0.4133856 -1.2775051 -0.2873669 -0.0724908 -0.3373355 -1.7761363 32 Cl -1.8815208 0.3109194 0.1022094 0.2932672 -1.2614749 -0.4001130 0.0739376 -0.3839507 -0.8490039 33 Cl -1.2606007 0.2546489 -0.0411187 0.2535599 -1.3790586 0.2608198 0.0144585 0.1857670 -1.3866694 34 Cl -1.8815208 -0.3109194 0.1022094 -0.2932672 -1.2614749 0.4001130 0.0739376 0.3839507 -0.8490039 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 313, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/34) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 0.902 ( 0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.817 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.316 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.758 ( 0.000 0.000 0.000) 0.000 2.851 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.550 ( 0.000 0.000 0.000) 0.000 3.559 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.367 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.842 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.877 ( 0.000 0.000 0.000) 0.000 4.929 ( 0.000 0.000 0.000) 0.000 4.945 ( 0.000 0.000 0.000) 0.000 5.034 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.096 ( 0.000 0.000 0.000) 0.000 5.144 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 0.000 0.000) 0.000 5.380 ( 0.000 0.000 0.000) 0.000 5.408 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.446 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.721 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.764 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.825 ( 0.000 0.000 0.000) 0.000 5.840 ( 0.000 0.000 0.000) 0.000 5.883 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.286 ( 0.000 0.000 0.000) 0.000 6.527 ( 0.000 0.000 0.000) 0.000 6.696 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.192 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/34) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 16.182 9.224 0.470) 18.632 0.399 ( 11.200 14.539 -4.236) 18.835 0.700 ( 26.199 12.428 -14.575) 32.454 0.912 ( 4.643 2.804 8.823) 10.357 1.018 ( 6.684 4.733 -0.210) 8.193 1.071 ( 5.638 6.353 1.792) 8.681 1.282 ( -1.565 1.691 -2.252) 3.221 1.345 ( 0.882 -3.288 1.345) 3.661 1.396 ( 0.104 1.392 0.310) 1.430 1.534 ( -3.564 -0.798 -1.836) 4.087 1.623 ( 1.631 -0.742 -1.628) 2.421 1.685 ( -2.924 1.178 -0.633) 3.216 1.708 ( 4.177 -2.669 -0.835) 5.027 1.751 ( -0.628 -3.020 0.916) 3.217 1.806 ( 1.289 -1.879 4.355) 4.915 1.843 ( -0.192 -0.344 -0.383) 0.549 1.897 ( -3.364 1.428 1.237) 3.858 1.939 ( -1.074 -2.160 2.559) 3.517 1.958 ( 1.315 1.128 -0.682) 1.862 1.987 ( 0.806 -0.136 1.003) 1.294 2.069 ( -2.525 -5.974 1.509) 6.659 2.151 ( 2.087 -0.323 4.844) 5.284 2.187 ( 1.248 1.205 0.088) 1.737 2.245 ( 0.376 -1.622 -2.922) 3.363 2.303 ( -1.334 1.186 4.990) 5.300 2.327 ( 3.004 0.137 -2.291) 3.780 2.394 ( -2.874 -0.105 -2.913) 4.093 2.462 ( -3.411 0.794 -0.022) 3.502 2.509 ( 8.535 -2.255 -5.676) 10.495 2.654 ( -0.334 -11.468 1.555) 11.578 2.758 ( 4.892 2.272 -4.009) 6.721 2.865 ( -3.104 5.832 0.879) 6.664 3.001 ( -3.752 -0.374 1.098) 3.927 3.042 ( 2.809 -2.664 7.865) 8.766 3.051 ( 3.097 2.021 -1.074) 3.851 3.121 ( 0.883 -4.744 -0.372) 4.840 3.154 ( 1.545 0.793 -4.785) 5.091 3.192 ( -5.070 2.115 0.734) 5.543 3.237 ( -2.983 2.596 0.342) 3.969 3.329 ( -1.790 -3.313 0.706) 3.831 3.399 ( -0.934 1.741 -1.520) 2.493 3.434 ( 0.461 2.995 2.483) 3.918 3.507 ( 0.736 2.487 4.790) 5.447 3.563 ( -1.230 -0.215 -2.974) 3.225 3.569 ( -4.538 0.462 -1.951) 4.961 3.704 ( 0.162 -0.124 -1.522) 1.535 3.755 ( 4.020 -2.048 -1.065) 4.636 3.769 ( -0.198 -2.436 -0.406) 2.477 3.849 ( 3.592 2.001 2.911) 5.038 3.879 ( -1.794 2.377 -1.340) 3.266 3.884 ( -0.272 -1.701 -1.437) 2.243 4.011 ( -2.188 0.069 2.698) 3.475 4.026 ( -2.650 1.469 1.330) 3.309 4.055 ( -0.492 4.528 -1.484) 4.791 4.096 ( -0.500 4.841 0.670) 4.912 4.197 ( 0.228 3.739 6.198) 7.243 4.302 ( 0.792 -3.671 -0.585) 3.801 4.361 ( -3.185 -2.074 2.264) 4.424 4.400 ( -2.847 0.505 -2.378) 3.743 4.421 ( -2.066 1.484 -0.030) 2.544 4.500 ( -3.039 3.620 -0.995) 4.830 4.596 ( -1.963 -3.578 3.749) 5.541 4.665 ( -6.102 -1.769 -3.960) 7.486 4.710 ( -2.539 -6.575 -0.431) 7.061 4.791 ( 0.183 -1.863 1.104) 2.173 4.826 ( 1.197 0.391 -4.779) 4.942 4.879 ( -3.115 5.053 -0.047) 5.936 4.916 ( 3.393 -2.500 0.443) 4.238 4.942 ( -1.740 2.654 0.386) 3.197 5.028 ( -0.994 -0.318 -0.697) 1.255 5.073 ( 4.249 5.520 -0.389) 6.976 5.097 ( -1.095 4.033 -1.018) 4.302 5.136 ( 5.287 3.320 -0.514) 6.264 5.275 ( 3.067 -5.593 3.248) 7.158 5.310 ( 4.791 -1.383 -1.566) 5.227 5.347 ( -1.820 -1.346 0.558) 2.332 5.411 ( -2.406 0.439 3.699) 4.435 5.435 ( -0.146 1.634 -0.773) 1.813 5.468 ( 2.144 0.261 0.160) 2.165 5.490 ( 4.700 -1.329 -2.975) 5.719 5.592 ( 1.272 0.028 1.843) 2.240 5.641 ( -4.238 0.924 -1.882) 4.729 5.674 ( -0.582 -1.291 1.547) 2.097 5.715 ( -1.977 0.581 0.564) 2.137 5.750 ( -0.201 -3.825 -1.842) 4.250 5.802 ( -0.753 -0.603 0.816) 1.264 5.817 ( -1.457 -0.530 -0.243) 1.569 5.843 ( 0.756 1.282 0.460) 1.558 5.869 ( -3.754 2.376 -0.446) 4.465 5.881 ( -0.566 0.665 0.272) 0.915 5.907 ( -0.722 -0.221 0.900) 1.174 5.958 ( -0.041 -1.422 0.327) 1.460 6.015 ( 1.052 3.233 0.345) 3.417 6.144 ( 2.346 5.463 0.487) 5.966 6.323 ( 2.514 -0.152 -2.380) 3.465 6.529 ( 4.437 -4.959 3.487) 7.512 6.680 ( 0.217 -4.739 -3.197) 5.720 6.942 ( 3.701 0.342 6.300) 7.315 7.050 ( 0.109 -3.145 -4.974) 5.886 7.058 ( 0.861 0.289 -0.695) 1.144 7.110 ( 0.171 -0.819 -3.321) 3.425 7.177 ( -0.089 -1.700 0.393) 1.747 ======================= Grid point 2 (3/34) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 10.044 11.677 -1.927) 15.522 0.738 ( 12.721 8.753 -1.106) 15.481 0.997 ( 8.162 3.431 7.660) 11.707 1.125 ( 1.845 2.833 7.828) 8.526 1.199 ( 0.810 2.604 0.216) 2.735 1.284 ( 11.568 3.100 -6.558) 13.654 1.309 ( 2.732 4.278 -6.058) 7.903 1.319 ( 1.643 -3.033 -3.301) 4.775 1.410 ( 0.952 3.547 -1.098) 3.833 1.493 ( -1.819 1.676 -3.469) 4.261 1.608 ( -2.443 -3.900 -0.032) 4.602 1.673 ( -0.901 -2.028 0.884) 2.389 1.694 ( -0.943 1.801 -2.698) 3.378 1.741 ( 2.433 -1.286 -0.335) 2.772 1.784 ( -2.204 -0.693 0.148) 2.315 1.830 ( 0.528 -2.629 1.268) 2.966 1.852 ( 3.186 -3.129 2.047) 4.912 1.892 ( -3.059 -3.590 -2.513) 5.345 1.928 ( 1.466 0.776 4.265) 4.576 1.994 ( -1.798 2.182 2.917) 4.063 2.070 ( -0.181 -0.897 -0.265) 0.953 2.118 ( 4.932 -1.167 3.067) 5.924 2.165 ( -1.209 -0.810 3.776) 4.046 2.266 ( -2.288 1.095 2.622) 3.648 2.279 ( 2.599 -1.724 1.068) 3.297 2.354 ( -0.230 0.426 2.361) 2.410 2.373 ( -2.131 0.253 -3.798) 4.362 2.469 ( 0.772 2.378 -2.201) 3.331 2.540 ( 1.927 -5.683 -3.028) 6.722 2.638 ( 5.532 -7.520 -3.530) 9.981 2.817 ( -3.785 -3.635 -2.409) 5.774 2.844 ( -3.050 2.445 0.250) 3.917 2.971 ( 3.196 1.511 3.754) 5.157 3.009 ( 3.407 -0.699 1.708) 3.874 3.060 ( -1.170 6.098 0.646) 6.242 3.102 ( 0.750 -2.223 0.915) 2.519 3.146 ( -5.393 2.013 -0.229) 5.760 3.199 ( -3.677 0.594 -0.566) 3.767 3.274 ( 4.064 -1.329 -0.667) 4.327 3.336 ( 2.263 3.435 -1.364) 4.334 3.383 ( -3.645 0.361 1.313) 3.891 3.410 ( -3.372 0.770 -1.625) 3.822 3.459 ( -1.013 -4.507 1.582) 4.883 3.547 ( 3.216 -0.354 -1.430) 3.537 3.613 ( 2.225 3.069 -0.955) 3.909 3.685 ( -1.723 -1.919 -0.703) 2.673 3.789 ( 0.524 0.304 0.687) 0.916 3.799 ( 3.531 0.594 -0.710) 3.650 3.832 ( 1.143 2.262 1.310) 2.853 3.876 ( -3.482 3.125 -1.427) 4.892 3.931 ( -1.750 -1.137 0.438) 2.132 3.963 ( -1.163 -0.139 -0.161) 1.183 3.992 ( -2.508 0.291 -0.083) 2.526 4.094 ( 0.658 -1.749 -0.351) 1.901 4.122 ( -0.431 -1.557 -0.044) 1.616 4.168 ( -6.257 0.884 2.198) 6.691 4.207 ( -3.076 0.320 -0.546) 3.140 4.264 ( -0.675 2.664 2.909) 4.002 4.397 ( -1.639 -0.509 -0.681) 1.846 4.451 ( 0.624 1.385 1.790) 2.348 4.472 ( 1.104 -6.256 4.275) 7.657 4.505 ( -3.450 7.891 2.627) 9.004 4.607 ( -2.501 -2.868 -4.145) 5.627 4.666 ( -0.146 -0.588 -4.298) 4.340 4.762 ( 1.164 -2.316 3.209) 4.125 4.887 ( 2.086 1.230 -1.095) 2.658 4.912 ( 0.484 3.262 -0.478) 3.332 4.929 ( 0.146 0.744 1.371) 1.567 4.947 ( 0.251 -0.615 -2.123) 2.224 5.000 ( -1.686 -0.270 -2.079) 2.690 5.151 ( 1.401 3.325 2.369) 4.316 5.186 ( 1.731 1.755 -0.130) 2.468 5.237 ( 2.656 0.533 -0.845) 2.838 5.273 ( -1.831 -1.102 2.637) 3.394 5.285 ( 4.421 2.519 -1.501) 5.305 5.370 ( -1.208 1.448 1.629) 2.492 5.391 ( 2.569 0.421 1.223) 2.876 5.482 ( 0.846 2.238 -3.133) 3.942 5.496 ( 0.861 -0.595 -0.504) 1.162 5.553 ( -0.079 0.267 -2.141) 2.159 5.577 ( -3.183 -2.322 -0.422) 3.963 5.592 ( 0.439 -0.693 0.351) 0.893 5.623 ( -0.249 -1.453 1.525) 2.121 5.676 ( -1.713 -4.386 1.124) 4.841 5.720 ( -1.829 0.610 0.714) 2.056 5.737 ( -2.688 1.741 -0.333) 3.219 5.804 ( 0.460 -0.609 0.651) 1.003 5.834 ( -2.867 0.402 0.442) 2.928 5.849 ( -0.694 -0.140 0.916) 1.158 5.882 ( 0.811 -0.157 -1.208) 1.463 5.901 ( -0.292 0.284 -0.998) 1.078 5.961 ( 0.604 0.886 0.637) 1.247 6.075 ( 1.335 2.409 -0.095) 2.756 6.252 ( -1.182 10.440 -0.437) 10.516 6.353 ( 2.122 -3.810 -1.707) 4.683 6.506 ( 3.520 -6.308 4.026) 8.270 6.628 ( -0.516 -6.548 -3.284) 7.343 6.984 ( 3.712 0.667 2.594) 4.577 7.062 ( 1.024 -0.399 -2.212) 2.470 7.084 ( 1.020 0.593 0.056) 1.181 7.103 ( -1.184 -1.356 -1.896) 2.615 7.158 ( 0.421 -1.690 0.251) 1.760 ======================= Grid point 3 (4/34) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -0.000 0.000) 0.000 1.006 ( 0.000 0.000 -0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.178 ( 0.000 0.000 -0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 -0.000 -0.000) 0.000 1.432 ( 0.000 0.000 -0.000) 0.000 1.528 ( 0.000 0.000 -0.000) 0.000 1.544 ( 0.000 -0.000 -0.000) 0.000 1.556 ( 0.000 0.000 -0.000) 0.000 1.633 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 -0.000) 0.000 1.767 ( 0.000 0.000 -0.000) 0.000 1.821 ( 0.000 0.000 -0.000) 0.000 1.870 ( 0.000 0.000 -0.000) 0.000 1.909 ( -0.000 -0.000 0.000) 0.000 1.919 ( 0.000 -0.000 0.000) 0.000 1.936 ( 0.000 0.000 -0.000) 0.000 2.022 ( 0.000 0.000 -0.000) 0.000 2.126 ( 0.000 0.000 -0.000) 0.000 2.196 ( 0.000 0.000 -0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.298 ( 0.000 0.000 -0.000) 0.000 2.340 ( -0.000 -0.000 -0.000) 0.000 2.367 ( 0.000 0.000 -0.000) 0.000 2.467 ( 0.000 0.000 -0.000) 0.000 2.589 ( -0.000 0.000 -0.000) 0.000 2.593 ( 0.000 -0.000 -0.000) 0.000 2.731 ( 0.000 0.000 -0.000) 0.000 2.873 ( 0.000 0.000 -0.000) 0.000 2.981 ( 0.000 -0.000 -0.000) 0.000 3.046 ( -0.000 0.000 -0.000) 0.000 3.091 ( 0.000 0.000 -0.000) 0.000 3.110 ( 0.000 0.000 -0.000) 0.000 3.145 ( 0.000 -0.000 -0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 -0.000 -0.000) 0.000 3.318 ( 0.000 0.000 -0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 -0.000 -0.000) 0.000 3.436 ( 0.000 0.000 -0.000) 0.000 3.651 ( -0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 -0.000) 0.000 3.713 ( 0.000 0.000 -0.000) 0.000 3.746 ( -0.000 0.000 -0.000) 0.000 3.823 ( 0.000 0.000 -0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 -0.000) 0.000 3.892 ( -0.000 -0.000 0.000) 0.000 3.932 ( 0.000 0.000 -0.000) 0.000 3.991 ( 0.000 0.000 -0.000) 0.000 4.001 ( -0.000 -0.000 0.000) 0.000 4.125 ( 0.000 0.000 -0.000) 0.000 4.134 ( -0.000 0.000 -0.000) 0.000 4.192 ( 0.000 0.000 -0.000) 0.000 4.322 ( -0.000 -0.000 0.000) 0.000 4.323 ( 0.000 0.000 -0.000) 0.000 4.434 ( 0.000 -0.000 -0.000) 0.000 4.458 ( 0.000 0.000 0.000) 0.000 4.548 ( 0.000 0.000 -0.000) 0.000 4.566 ( 0.000 -0.000 -0.000) 0.000 4.679 ( 0.000 0.000 -0.000) 0.000 4.747 ( 0.000 -0.000 0.000) 0.000 4.910 ( 0.000 0.000 -0.000) 0.000 4.918 ( -0.000 0.000 -0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.962 ( 0.000 0.000 -0.000) 0.000 5.006 ( 0.000 0.000 -0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.203 ( 0.000 -0.000 -0.000) 0.000 5.278 ( 0.000 0.000 -0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.327 ( -0.000 -0.000 -0.000) 0.000 5.386 ( 0.000 -0.000 0.000) 0.000 5.426 ( 0.000 0.000 -0.000) 0.000 5.478 ( 0.000 0.000 -0.000) 0.000 5.490 ( 0.000 0.000 -0.000) 0.000 5.526 ( 0.000 -0.000 -0.000) 0.000 5.553 ( 0.000 0.000 -0.000) 0.000 5.586 ( 0.000 0.000 -0.000) 0.000 5.629 ( 0.000 -0.000 0.000) 0.000 5.635 ( 0.000 0.000 -0.000) 0.000 5.675 ( 0.000 0.000 -0.000) 0.000 5.754 ( 0.000 -0.000 0.000) 0.000 5.796 ( 0.000 0.000 -0.000) 0.000 5.812 ( 0.000 0.000 -0.000) 0.000 5.834 ( 0.000 0.000 0.000) 0.000 5.896 ( 0.000 0.000 0.000) 0.000 5.903 ( 0.000 -0.000 -0.000) 0.000 5.972 ( 0.000 0.000 -0.000) 0.000 6.102 ( 0.000 0.000 -0.000) 0.000 6.325 ( 0.000 -0.000 -0.000) 0.000 6.334 ( -0.000 0.000 -0.000) 0.000 6.482 ( 0.000 0.000 -0.000) 0.000 6.582 ( 0.000 0.000 0.000) 0.000 7.027 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 7.079 ( 0.000 -0.000 -0.000) 0.000 7.097 ( 0.000 0.000 -0.000) 0.000 7.149 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 8 (5/34) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 13.675 -0.000 -5.616) 14.783 0.639 ( 18.746 -0.000 0.374) 18.750 0.974 ( 9.083 -0.000 8.633) 12.531 1.018 ( 4.552 -0.000 13.733) 14.468 1.172 ( 22.035 -0.000 -13.045) 25.607 1.219 ( 12.274 -0.000 -4.823) 13.187 1.270 ( -1.221 0.000 -4.780) 4.933 1.368 ( -1.046 0.000 0.590) 1.201 1.386 ( 1.061 -0.000 0.070) 1.063 1.483 ( -3.196 0.000 -3.207) 4.527 1.628 ( -2.859 0.000 -0.026) 2.859 1.670 ( 0.515 -0.000 -4.098) 4.131 1.750 ( -2.127 0.000 0.730) 2.249 1.759 ( 0.762 -0.000 5.307) 5.362 1.768 ( -6.505 0.000 -0.684) 6.540 1.847 ( -0.571 0.000 -2.035) 2.114 1.860 ( 0.445 -0.000 0.167) 0.475 1.917 ( 0.142 -0.000 7.962) 7.963 1.967 ( 2.503 -0.000 1.306) 2.823 1.976 ( -0.876 0.000 0.120) 0.884 2.086 ( 1.426 -0.000 1.123) 1.815 2.135 ( -1.259 0.000 1.685) 2.104 2.205 ( -2.133 0.000 6.462) 6.805 2.219 ( 1.472 -0.000 2.778) 3.144 2.305 ( 2.050 -0.000 -6.641) 6.950 2.361 ( -0.478 0.000 -3.414) 3.448 2.371 ( -2.037 0.000 -3.368) 3.936 2.382 ( -4.023 0.000 -0.866) 4.115 2.688 ( -7.727 0.000 1.723) 7.916 2.740 ( 10.831 -0.000 -4.894) 11.886 2.757 ( 0.297 -0.000 0.642) 0.707 2.906 ( -7.135 0.000 2.465) 7.549 2.906 ( 9.599 -0.000 -3.248) 10.133 2.988 ( -8.597 0.000 -1.230) 8.684 3.056 ( 0.558 -0.000 2.521) 2.582 3.080 ( -1.268 0.000 1.097) 1.677 3.135 ( -5.870 0.000 1.467) 6.051 3.182 ( 1.491 -0.000 1.804) 2.340 3.289 ( 8.555 -0.000 -0.184) 8.557 3.316 ( 0.503 -0.000 3.378) 3.415 3.321 ( -6.144 0.000 4.143) 7.410 3.444 ( 4.316 -0.000 -4.057) 5.924 3.531 ( 0.180 -0.000 -3.877) 3.881 3.538 ( 2.766 -0.000 4.014) 4.875 3.584 ( 3.408 -0.000 -1.644) 3.784 3.676 ( -2.205 0.000 -2.304) 3.189 3.807 ( -4.593 0.000 -2.104) 5.052 3.829 ( 1.966 -0.000 0.174) 1.974 3.844 ( -2.911 0.000 1.103) 3.113 3.854 ( 0.963 -0.000 -2.297) 2.491 3.913 ( 3.242 -0.000 0.886) 3.361 3.947 ( -0.724 0.000 4.314) 4.375 3.978 ( -0.253 0.000 -2.002) 2.018 3.980 ( 0.112 -0.000 0.020) 0.114 4.103 ( 0.010 -0.000 -1.558) 1.558 4.198 ( 2.870 -0.000 2.809) 4.016 4.252 ( -8.371 0.000 2.107) 8.632 4.312 ( -3.352 0.000 4.289) 5.444 4.359 ( -6.735 0.000 -1.726) 6.952 4.411 ( 0.760 -0.000 -0.083) 0.765 4.422 ( 1.346 -0.000 0.290) 1.376 4.531 ( -3.460 0.000 3.968) 5.265 4.633 ( -1.786 0.000 -1.903) 2.610 4.680 ( -1.226 0.000 -4.734) 4.890 4.812 ( 1.726 -0.000 2.543) 3.073 4.829 ( -1.253 0.000 1.035) 1.625 4.894 ( 4.620 -0.000 -0.162) 4.622 4.924 ( 1.352 -0.000 -0.115) 1.357 5.011 ( 2.355 -0.000 1.922) 3.040 5.017 ( -0.370 0.000 1.372) 1.421 5.055 ( 3.299 -0.000 -3.011) 4.467 5.123 ( 3.598 -0.000 -3.269) 4.861 5.215 ( 4.558 -0.000 -0.184) 4.562 5.310 ( -1.280 0.000 2.160) 2.511 5.319 ( 1.712 -0.000 5.438) 5.701 5.332 ( -4.304 0.000 0.775) 4.374 5.363 ( -0.136 0.000 -0.362) 0.387 5.443 ( 3.705 -0.000 -4.291) 5.669 5.500 ( 1.002 -0.000 0.831) 1.302 5.564 ( 1.747 -0.000 -3.708) 4.099 5.596 ( -0.687 0.000 -0.785) 1.043 5.604 ( -0.756 0.000 0.175) 0.776 5.652 ( -3.541 0.000 0.089) 3.543 5.678 ( -0.152 0.000 1.406) 1.414 5.732 ( -4.610 0.000 0.332) 4.622 5.759 ( -3.674 0.000 0.459) 3.702 5.801 ( -0.458 0.000 1.634) 1.697 5.816 ( -0.437 0.000 1.134) 1.215 5.852 ( 1.196 -0.000 2.143) 2.455 5.872 ( -0.229 0.000 1.051) 1.076 5.910 ( 0.178 -0.000 -2.414) 2.420 5.965 ( -1.097 0.000 0.021) 1.097 6.016 ( 2.081 -0.000 -2.147) 2.990 6.114 ( -1.581 0.000 -0.335) 1.617 6.378 ( 1.415 -0.000 -5.262) 5.449 6.615 ( 3.111 -0.000 7.947) 8.534 6.755 ( 1.481 -0.000 -5.141) 5.350 6.967 ( 2.121 -0.000 3.356) 3.970 7.061 ( -1.141 0.000 -2.017) 2.317 7.075 ( 1.388 -0.000 0.066) 1.389 7.136 ( -1.309 0.000 -4.841) 5.014 7.175 ( -0.545 0.000 1.157) 1.279 ======================= Grid point 9 (6/34) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 11.069 3.720 -4.981) 12.695 0.942 ( 15.703 2.382 1.700) 15.973 1.057 ( 5.049 1.681 5.440) 7.610 1.109 ( 7.914 4.384 6.472) 11.124 1.233 ( -1.492 -7.896 -0.344) 8.043 1.252 ( -4.334 -3.207 -0.073) 5.391 1.328 ( -3.775 -1.173 -0.499) 3.985 1.421 ( 3.537 3.669 -1.055) 5.204 1.498 ( 5.347 3.075 -4.464) 7.614 1.546 ( 1.891 -2.673 -0.747) 3.359 1.593 ( -2.674 0.314 -1.175) 2.938 1.663 ( -3.001 0.516 -2.635) 4.027 1.683 ( 1.124 -1.203 -2.237) 2.778 1.703 ( -1.605 0.642 0.942) 1.969 1.725 ( -6.208 2.725 -0.612) 6.807 1.856 ( 0.596 1.640 -2.001) 2.655 1.872 ( -1.827 0.456 4.950) 5.296 1.885 ( 4.293 -1.454 -0.007) 4.533 1.956 ( 0.501 -2.612 -0.686) 2.746 1.988 ( 1.356 -2.621 0.366) 2.973 2.067 ( -2.980 -2.331 -2.161) 4.357 2.103 ( -3.789 1.279 2.013) 4.477 2.182 ( 3.507 1.531 4.476) 5.889 2.210 ( -0.674 1.550 1.605) 2.330 2.290 ( -4.145 -0.955 0.493) 4.282 2.339 ( -3.551 1.612 -5.233) 6.526 2.377 ( 1.077 -0.971 -1.095) 1.817 2.412 ( -0.644 2.596 3.086) 4.084 2.563 ( -5.089 -0.754 -6.020) 7.918 2.695 ( -7.864 1.095 0.764) 7.977 2.743 ( -5.581 -5.395 -1.519) 7.909 2.851 ( -1.507 3.536 -3.387) 5.123 2.935 ( -1.051 0.469 4.563) 4.705 3.011 ( 0.713 2.788 0.694) 2.960 3.035 ( 0.119 3.038 4.401) 5.350 3.067 ( 1.098 0.498 1.792) 2.160 3.149 ( 8.559 -1.090 -0.310) 8.633 3.180 ( -0.592 -1.143 -1.370) 1.880 3.218 ( -3.981 2.063 -0.149) 4.487 3.316 ( 0.163 0.770 5.482) 5.538 3.417 ( 6.194 -3.052 -0.730) 6.943 3.494 ( 2.607 -6.339 -1.716) 7.066 3.554 ( 2.133 -4.803 -1.365) 5.430 3.605 ( 5.284 2.556 -1.304) 6.013 3.652 ( 2.608 -0.107 1.362) 2.944 3.691 ( 0.886 2.673 -2.280) 3.623 3.740 ( -2.072 0.265 -0.463) 2.139 3.804 ( 2.805 -0.463 -0.106) 2.845 3.857 ( -1.461 0.276 -1.117) 1.859 3.887 ( 3.215 -0.411 -0.461) 3.274 3.905 ( -2.045 0.294 1.331) 2.458 3.943 ( -2.930 2.071 -1.523) 3.898 3.990 ( -0.443 0.423 -3.457) 3.511 4.018 ( 0.448 -1.205 0.639) 1.436 4.096 ( -5.094 1.736 1.042) 5.481 4.102 ( -2.590 -0.261 1.629) 3.071 4.162 ( -0.625 -1.922 2.240) 3.017 4.281 ( 3.171 0.434 2.985) 4.376 4.318 ( -4.915 5.838 -0.735) 7.667 4.397 ( 1.435 -1.997 -0.559) 2.522 4.474 ( 3.345 0.798 3.005) 4.567 4.510 ( 1.297 1.945 3.197) 3.961 4.621 ( 1.267 -1.972 -2.254) 3.252 4.706 ( -0.478 -1.197 -5.741) 5.883 4.773 ( -1.477 -0.286 4.430) 4.678 4.828 ( -0.348 2.103 0.580) 2.209 4.955 ( 3.639 -1.749 2.220) 4.608 4.971 ( 2.574 -1.435 -0.006) 2.947 4.996 ( 3.017 -1.369 0.289) 3.325 5.043 ( 1.352 -2.814 0.078) 3.123 5.142 ( 2.421 -0.353 0.961) 2.628 5.212 ( 2.543 2.284 -2.063) 3.992 5.255 ( 1.659 1.788 -1.244) 2.738 5.279 ( 1.113 -0.463 0.456) 1.289 5.297 ( -0.337 1.044 -0.172) 1.111 5.350 ( 1.742 2.129 3.037) 4.097 5.380 ( 0.382 1.255 -2.079) 2.458 5.488 ( -1.360 0.872 0.629) 1.734 5.506 ( 0.239 -1.029 -3.261) 3.428 5.552 ( -2.596 -3.297 -0.162) 4.200 5.583 ( 0.030 -0.876 -2.474) 2.625 5.591 ( -1.785 -0.210 -1.398) 2.277 5.617 ( -2.056 0.341 2.338) 3.132 5.666 ( -0.690 -0.710 0.861) 1.312 5.680 ( -0.133 2.364 0.834) 2.510 5.713 ( 0.703 -1.171 1.634) 2.130 5.790 ( -1.056 1.334 1.346) 2.170 5.810 ( 0.724 0.732 1.334) 1.685 5.842 ( 0.138 -1.107 0.947) 1.464 5.866 ( -0.443 0.836 1.744) 1.985 5.929 ( 0.893 -1.178 -1.662) 2.224 5.960 ( 0.294 0.816 -1.057) 1.367 6.064 ( -0.457 1.845 -2.321) 3.000 6.112 ( -2.763 6.413 -1.271) 7.097 6.413 ( 0.189 -1.110 -5.173) 5.294 6.580 ( 0.711 -2.667 6.022) 6.624 6.723 ( -2.056 -8.577 -2.738) 9.235 6.977 ( -1.621 3.576 1.380) 4.162 7.065 ( 0.051 0.245 -0.578) 0.630 7.092 ( 0.422 -0.150 0.683) 0.817 7.114 ( -1.459 -1.956 -2.725) 3.658 7.162 ( -0.980 0.240 0.660) 1.205 ======================= Grid point 10 (7/34) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -8.911 -9.821 -1.097) 13.307 1.003 ( 1.953 -6.308 -0.689) 6.639 1.070 ( -2.508 -3.734 -4.227) 6.173 1.143 ( 0.949 -1.619 -0.790) 2.037 1.211 ( 5.025 3.855 3.844) 7.409 1.231 ( 1.704 -0.508 1.518) 2.338 1.311 ( 6.049 1.207 3.360) 7.024 1.459 ( -2.055 -5.348 1.428) 5.904 1.520 ( 1.987 2.667 1.329) 3.582 1.551 ( -2.866 -3.323 0.056) 4.389 1.586 ( -0.562 -0.540 -0.990) 1.260 1.604 ( -2.551 -0.229 -0.220) 2.571 1.644 ( -3.661 0.991 -1.185) 3.973 1.678 ( -3.032 5.175 0.266) 6.003 1.726 ( 0.389 2.771 0.147) 2.802 1.805 ( -3.944 1.856 3.098) 5.347 1.847 ( -3.797 -4.844 1.477) 6.329 1.874 ( 1.403 -4.004 2.632) 4.993 1.949 ( -0.777 3.439 -4.155) 5.449 2.004 ( -1.106 -1.502 -1.697) 2.522 2.016 ( -2.480 0.210 -1.651) 2.986 2.097 ( -0.362 4.101 -4.464) 6.073 2.201 ( -6.495 -0.727 -0.080) 6.536 2.221 ( 0.045 0.670 -0.859) 1.090 2.235 ( -0.657 3.082 0.129) 3.153 2.321 ( -0.660 1.953 0.980) 2.282 2.361 ( -1.535 7.081 -0.451) 7.260 2.393 ( -3.459 0.705 2.714) 4.453 2.501 ( -4.776 -1.699 -4.493) 6.774 2.606 ( -2.436 -2.317 2.772) 4.357 2.712 ( 1.126 4.853 -4.377) 6.632 2.840 ( -1.908 2.256 2.297) 3.742 2.944 ( 2.623 2.555 1.322) 3.893 3.015 ( -1.740 -1.467 -3.615) 4.271 3.083 ( -4.101 0.152 -1.347) 4.320 3.121 ( 2.124 2.885 1.815) 4.016 3.168 ( 3.847 4.734 1.952) 6.405 3.207 ( 1.108 1.576 0.328) 1.954 3.255 ( 1.092 0.156 3.867) 4.021 3.304 ( 5.140 -6.268 0.781) 8.143 3.413 ( 0.334 -3.615 -0.664) 3.691 3.472 ( 5.278 -4.954 -1.231) 7.343 3.519 ( 1.699 -4.632 0.253) 4.940 3.609 ( -6.060 -4.832 2.379) 8.107 3.675 ( 0.189 -0.943 1.197) 1.536 3.687 ( 0.877 -1.644 2.436) 3.067 3.800 ( -3.626 -1.206 -1.809) 4.228 3.842 ( -2.817 -0.773 -1.623) 3.342 3.854 ( 6.110 3.746 -1.326) 7.288 3.893 ( 1.836 1.155 0.150) 2.175 3.907 ( 1.177 1.198 -0.650) 1.801 3.967 ( 2.679 -1.266 -0.954) 3.113 3.974 ( 3.531 1.024 0.060) 3.677 4.020 ( -1.066 2.861 0.994) 3.211 4.071 ( 3.285 -0.720 -1.158) 3.557 4.153 ( 2.440 3.169 -2.359) 4.643 4.175 ( 1.260 1.259 1.458) 2.302 4.306 ( -0.078 2.202 4.225) 4.765 4.338 ( -1.237 4.162 -5.030) 6.645 4.416 ( 2.743 -2.917 -1.277) 4.203 4.491 ( -0.130 3.181 1.626) 3.575 4.541 ( 3.198 -2.982 2.730) 5.155 4.667 ( 4.917 -2.613 -0.357) 5.580 4.682 ( -4.154 -1.330 -4.683) 6.400 4.747 ( 2.006 -2.188 3.331) 4.462 4.842 ( -1.403 3.232 0.425) 3.549 4.926 ( -1.020 -2.311 4.056) 4.778 4.951 ( -1.272 -0.542 0.107) 1.387 5.009 ( 2.220 -2.663 1.666) 3.847 5.076 ( 3.264 -2.929 -1.681) 4.696 5.119 ( -0.217 0.499 1.184) 1.303 5.252 ( 0.102 -0.986 -1.396) 1.712 5.271 ( -1.430 -2.290 -1.077) 2.906 5.284 ( 1.103 -1.726 -0.554) 2.122 5.350 ( -1.726 0.894 1.297) 2.337 5.378 ( 1.062 -0.824 -2.733) 3.046 5.419 ( -0.133 -0.723 -1.885) 2.023 5.462 ( 0.703 0.975 1.334) 1.796 5.487 ( -2.337 0.550 1.608) 2.890 5.526 ( 0.755 1.938 -1.012) 2.313 5.559 ( -2.066 1.716 -0.172) 2.691 5.586 ( -3.938 0.272 2.713) 4.790 5.594 ( 1.335 0.786 0.605) 1.663 5.615 ( 2.155 -1.964 -0.411) 2.944 5.727 ( 2.030 0.475 -0.459) 2.135 5.734 ( 1.207 1.971 -1.108) 2.563 5.803 ( 1.262 2.613 1.263) 3.164 5.825 ( 0.572 -1.641 0.409) 1.785 5.846 ( 2.353 0.840 1.260) 2.798 5.862 ( 0.416 0.132 0.778) 0.892 5.928 ( 0.592 -1.614 0.047) 1.720 5.980 ( 0.289 -0.257 -0.565) 0.684 6.082 ( -1.658 2.076 -2.918) 3.946 6.172 ( -1.279 7.736 -0.831) 7.885 6.434 ( 0.272 -0.225 -5.437) 5.448 6.535 ( -0.211 -7.993 0.917) 8.048 6.564 ( -3.285 -3.458 3.039) 5.656 6.956 ( -6.200 4.068 -0.423) 7.427 7.048 ( -1.532 -0.687 0.989) 1.948 7.090 ( 0.904 0.018 0.247) 0.937 7.101 ( -0.506 -0.769 -0.925) 1.305 7.137 ( -1.381 0.158 0.757) 1.583 ======================= Grid point 11 (8/34) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -9.336 -13.903 -0.948) 16.774 0.718 ( -11.755 -12.739 5.083) 18.064 1.012 ( -1.213 -6.713 -5.298) 8.637 1.156 ( -4.087 -17.004 2.787) 17.709 1.201 ( -2.367 -7.109 -3.453) 8.250 1.230 ( -1.623 -3.973 1.781) 4.646 1.289 ( 0.793 -1.887 0.547) 2.119 1.332 ( -0.247 -3.705 1.822) 4.137 1.424 ( -0.108 -1.440 3.528) 3.812 1.538 ( 1.603 -1.949 1.263) 2.822 1.592 ( -0.858 1.354 0.146) 1.609 1.607 ( -2.675 4.985 1.030) 5.750 1.686 ( -0.435 4.953 -2.569) 5.597 1.705 ( -1.540 2.541 -0.529) 3.018 1.717 ( -2.693 2.102 -1.021) 3.565 1.775 ( 2.312 3.953 2.789) 5.362 1.876 ( 3.510 4.336 -0.276) 5.586 1.876 ( 3.345 2.163 -0.349) 3.998 1.937 ( -6.048 2.355 0.359) 6.501 1.965 ( -1.053 -1.649 -0.913) 2.160 2.042 ( -0.138 3.283 -0.770) 3.375 2.062 ( -1.455 0.993 0.350) 1.796 2.152 ( -2.213 3.191 -2.719) 4.740 2.257 ( -5.461 2.392 -1.768) 6.218 2.277 ( -4.735 2.610 0.046) 5.407 2.310 ( -2.103 1.762 -4.947) 5.656 2.345 ( 0.716 7.455 0.490) 7.506 2.423 ( 0.481 3.723 3.447) 5.096 2.467 ( 1.779 -1.124 -1.948) 2.868 2.540 ( -0.371 -5.142 2.224) 5.615 2.805 ( 1.532 1.981 1.200) 2.777 2.896 ( 1.341 7.281 -1.180) 7.497 2.943 ( -6.776 -0.392 -2.211) 7.138 3.003 ( 1.955 0.644 -0.324) 2.083 3.042 ( 4.677 -3.521 0.848) 5.916 3.128 ( -0.338 -2.799 0.700) 2.905 3.183 ( -1.374 1.962 1.212) 2.685 3.231 ( -0.126 1.315 0.586) 1.445 3.287 ( -0.315 -5.406 -0.213) 5.420 3.335 ( -1.283 -5.935 0.904) 6.139 3.398 ( 5.265 5.352 -1.142) 7.594 3.461 ( -0.246 1.013 1.975) 2.233 3.525 ( 3.404 -1.549 0.375) 3.759 3.556 ( 4.702 -3.533 -0.720) 5.925 3.616 ( -2.519 -0.043 1.290) 2.830 3.695 ( -3.137 -0.237 -0.351) 3.166 3.741 ( -1.418 -0.188 -0.180) 1.442 3.771 ( 1.240 -0.611 0.905) 1.652 3.897 ( -0.015 -2.969 0.204) 2.976 3.929 ( 2.462 -4.708 -1.819) 5.616 3.950 ( 1.460 -1.684 1.791) 2.859 3.993 ( 0.285 2.056 1.294) 2.445 4.067 ( 3.554 -2.199 -0.480) 4.207 4.079 ( -0.329 1.855 -0.575) 1.970 4.102 ( 2.436 0.166 -0.551) 2.503 4.193 ( 1.692 2.410 -0.059) 2.945 4.262 ( 3.042 2.898 -2.510) 4.894 4.349 ( 3.670 4.428 0.005) 5.752 4.390 ( 0.575 -2.038 -2.161) 3.026 4.458 ( 1.362 4.369 -6.119) 7.641 4.503 ( -1.439 -2.663 2.065) 3.664 4.526 ( 1.265 3.312 5.829) 6.822 4.616 ( -3.698 0.720 -2.295) 4.411 4.678 ( 3.231 -7.100 0.986) 7.862 4.748 ( 0.714 0.857 0.788) 1.365 4.795 ( -3.841 -1.433 2.245) 4.674 4.915 ( 0.156 1.765 -0.092) 1.775 4.958 ( 2.247 0.080 0.585) 2.323 5.007 ( 0.802 -0.318 2.021) 2.197 5.056 ( 2.867 -4.923 0.214) 5.701 5.154 ( -1.671 1.102 -2.695) 3.357 5.195 ( -2.656 -1.650 0.546) 3.174 5.216 ( 0.081 -4.593 0.720) 4.650 5.250 ( -3.750 -5.495 0.231) 6.657 5.324 ( 2.576 -0.617 -1.797) 3.201 5.340 ( -1.723 -1.820 -1.155) 2.759 5.419 ( -2.854 0.439 -2.395) 3.751 5.432 ( -3.160 -0.059 1.796) 3.635 5.455 ( -3.158 0.303 3.722) 4.890 5.481 ( -0.795 -0.435 0.812) 1.217 5.566 ( -0.371 2.600 -0.096) 2.628 5.615 ( 1.125 3.228 -2.193) 4.061 5.636 ( 2.221 1.895 -0.444) 2.953 5.658 ( 0.503 2.619 2.727) 3.814 5.741 ( -0.051 1.047 0.810) 1.325 5.801 ( 0.124 -1.957 -0.154) 1.967 5.836 ( 4.773 -1.106 -0.924) 4.986 5.868 ( 1.481 -0.280 -0.782) 1.699 5.873 ( 2.333 1.992 -0.184) 3.073 5.885 ( 2.376 -0.001 -0.059) 2.377 5.918 ( 1.368 -1.779 1.310) 2.599 5.971 ( 0.793 -1.687 0.234) 1.879 6.084 ( -0.174 -1.143 -2.283) 2.559 6.245 ( 0.020 4.995 -0.295) 5.003 6.325 ( -8.375 -7.880 -0.917) 11.536 6.481 ( 0.353 1.004 -6.440) 6.528 6.558 ( 1.499 2.138 6.661) 7.154 6.910 ( -4.891 3.991 -3.209) 7.082 7.004 ( -1.429 -0.410 3.239) 3.563 7.082 ( -0.642 -1.295 -0.369) 1.492 7.104 ( 0.719 0.100 0.617) 0.952 7.125 ( -0.967 1.877 0.060) 2.112 ======================= Grid point 12 (9/34) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.376 ( 0.000 -15.889 -0.000) 15.889 0.392 ( 0.000 -16.744 -0.000) 16.744 0.769 ( 0.000 -31.320 -0.000) 31.320 0.972 ( 0.000 -5.349 -0.000) 5.349 1.063 ( 0.000 -12.516 -0.000) 12.516 1.079 ( 0.000 -6.082 -0.000) 6.082 1.305 ( -0.000 0.702 0.000) 0.702 1.317 ( 0.000 -0.829 -0.000) 0.829 1.424 ( 0.000 -1.904 -0.000) 1.904 1.550 ( -0.000 0.753 0.000) 0.753 1.584 ( -0.000 2.097 0.000) 2.097 1.623 ( -0.000 3.519 0.000) 3.519 1.717 ( -0.000 1.439 0.000) 1.439 1.720 ( -0.000 2.311 0.000) 2.311 1.766 ( -0.000 5.756 0.000) 5.756 1.854 ( -0.000 0.090 0.000) 0.090 1.894 ( -0.000 4.165 0.000) 4.165 1.931 ( -0.000 3.390 0.000) 3.390 1.959 ( -0.000 0.258 0.000) 0.258 1.999 ( 0.000 -3.246 -0.000) 3.246 2.006 ( -0.000 6.753 0.000) 6.753 2.149 ( -0.000 4.813 0.000) 4.813 2.161 ( -0.000 2.790 0.000) 2.790 2.196 ( 0.000 -0.702 -0.000) 0.702 2.265 ( -0.000 4.104 0.000) 4.104 2.326 ( 0.000 -0.450 -0.000) 0.450 2.408 ( 0.000 -2.403 -0.000) 2.403 2.447 ( 0.000 -4.689 -0.000) 4.689 2.501 ( -0.000 10.060 0.000) 10.060 2.507 ( -0.000 4.270 0.000) 4.270 2.761 ( 0.000 -5.899 -0.000) 5.899 2.947 ( -0.000 8.360 0.000) 8.360 2.976 ( 0.000 -5.838 -0.000) 5.838 3.011 ( -0.000 7.077 0.000) 7.077 3.058 ( 0.000 -2.400 -0.000) 2.400 3.074 ( 0.000 -8.012 -0.000) 8.012 3.164 ( 0.000 -2.312 -0.000) 2.312 3.221 ( -0.000 7.210 0.000) 7.210 3.267 ( -0.000 3.071 0.000) 3.071 3.387 ( 0.000 -4.037 -0.000) 4.037 3.395 ( -0.000 1.117 0.000) 1.117 3.442 ( 0.000 -4.510 -0.000) 4.510 3.557 ( 0.000 -1.179 -0.000) 1.179 3.582 ( -0.000 0.419 0.000) 0.419 3.596 ( -0.000 1.739 0.000) 1.739 3.675 ( -0.000 2.436 0.000) 2.436 3.766 ( -0.000 1.256 0.000) 1.256 3.774 ( 0.000 -4.792 -0.000) 4.792 3.822 ( 0.000 -5.141 -0.000) 5.141 3.887 ( 0.000 -1.729 -0.000) 1.729 3.928 ( 0.000 -3.400 -0.000) 3.400 4.030 ( -0.000 2.276 0.000) 2.276 4.061 ( 0.000 -1.202 -0.000) 1.202 4.063 ( 0.000 -1.841 -0.000) 1.841 4.121 ( -0.000 0.006 0.000) 0.006 4.241 ( -0.000 2.504 0.000) 2.504 4.320 ( 0.000 -1.329 -0.000) 1.329 4.419 ( 0.000 -3.148 -0.000) 3.148 4.427 ( -0.000 5.205 0.000) 5.205 4.446 ( -0.000 1.235 0.000) 1.235 4.537 ( 0.000 -2.086 -0.000) 2.086 4.593 ( -0.000 2.229 0.000) 2.229 4.609 ( -0.000 8.446 0.000) 8.446 4.658 ( -0.000 5.150 0.000) 5.150 4.709 ( 0.000 -2.882 -0.000) 2.882 4.779 ( -0.000 2.385 0.000) 2.385 4.920 ( 0.000 -0.790 -0.000) 0.790 4.985 ( 0.000 -1.960 -0.000) 1.960 5.014 ( -0.000 1.830 0.000) 1.830 5.062 ( 0.000 -3.404 -0.000) 3.404 5.077 ( 0.000 -6.359 -0.000) 6.359 5.133 ( 0.000 -4.650 -0.000) 4.650 5.156 ( 0.000 -5.736 -0.000) 5.736 5.163 ( 0.000 -1.116 -0.000) 1.116 5.288 ( 0.000 -4.703 -0.000) 4.703 5.369 ( -0.000 0.335 0.000) 0.335 5.384 ( -0.000 1.408 0.000) 1.408 5.395 ( -0.000 2.551 0.000) 2.551 5.444 ( -0.000 0.287 0.000) 0.287 5.476 ( -0.000 0.894 0.000) 0.894 5.571 ( 0.000 -0.243 -0.000) 0.243 5.661 ( -0.000 1.624 0.000) 1.624 5.684 ( -0.000 4.773 0.000) 4.773 5.695 ( -0.000 2.089 0.000) 2.089 5.760 ( -0.000 1.896 0.000) 1.896 5.773 ( 0.000 -2.430 -0.000) 2.430 5.848 ( 0.000 -1.619 -0.000) 1.619 5.854 ( 0.000 -1.943 -0.000) 1.943 5.904 ( 0.000 -1.711 -0.000) 1.711 5.906 ( -0.000 0.346 0.000) 0.346 5.933 ( -0.000 1.922 0.000) 1.922 5.979 ( 0.000 -2.656 -0.000) 2.656 6.063 ( 0.000 -6.661 -0.000) 6.661 6.160 ( 0.000 -3.680 -0.000) 3.680 6.274 ( -0.000 1.062 0.000) 1.062 6.525 ( -0.000 0.466 0.000) 0.466 6.598 ( -0.000 6.661 0.000) 6.661 6.930 ( -0.000 3.702 0.000) 3.702 6.963 ( 0.000 -1.199 -0.000) 1.199 7.061 ( 0.000 -1.247 -0.000) 1.247 7.103 ( 0.000 -0.559 -0.000) 0.559 7.149 ( -0.000 2.961 0.000) 2.961 ======================= Grid point 15 (10/34) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 10.811 -0.000 -5.387) 12.078 1.110 ( 1.641 -0.000 -2.330) 2.850 1.125 ( 2.879 -0.000 1.208) 3.122 1.151 ( 8.032 -0.000 4.198) 9.063 1.207 ( -2.699 0.000 3.087) 4.100 1.233 ( -4.026 0.000 1.199) 4.201 1.380 ( 3.751 -0.000 2.612) 4.570 1.380 ( 2.849 -0.000 1.081) 3.047 1.506 ( -4.760 0.000 -3.394) 5.846 1.513 ( -3.962 0.000 -1.146) 4.124 1.580 ( 1.116 -0.000 0.282) 1.151 1.612 ( -4.818 0.000 -2.542) 5.447 1.624 ( -3.138 0.000 -0.466) 3.172 1.686 ( -0.380 0.000 0.497) 0.626 1.729 ( 0.709 -0.000 0.124) 0.720 1.802 ( -2.419 0.000 6.916) 7.326 1.880 ( -1.631 0.000 -3.046) 3.456 1.960 ( -5.207 0.000 -0.407) 5.223 1.968 ( 3.448 -0.000 2.123) 4.049 1.970 ( -8.097 0.000 -2.868) 8.589 2.005 ( -1.358 0.000 -2.468) 2.817 2.063 ( -0.235 0.000 -0.607) 0.651 2.153 ( -6.081 0.000 -0.753) 6.127 2.170 ( 1.420 -0.000 1.803) 2.295 2.213 ( -0.418 0.000 0.977) 1.062 2.283 ( -2.173 0.000 3.781) 4.361 2.331 ( -7.377 0.000 -2.036) 7.652 2.368 ( -6.065 0.000 2.190) 6.448 2.547 ( -2.145 0.000 -7.484) 7.785 2.593 ( -1.879 0.000 -2.836) 3.402 2.671 ( -4.984 0.000 -4.560) 6.755 2.810 ( -2.000 0.000 6.169) 6.485 2.897 ( 4.264 -0.000 -4.375) 6.109 3.023 ( 5.450 -0.000 6.309) 8.337 3.071 ( 3.143 -0.000 0.569) 3.194 3.075 ( 2.013 -0.000 1.995) 2.834 3.097 ( -5.066 0.000 -4.557) 6.814 3.240 ( -2.222 0.000 5.756) 6.170 3.271 ( 3.222 -0.000 -1.771) 3.677 3.322 ( 7.492 -0.000 1.138) 7.578 3.564 ( 6.320 -0.000 1.343) 6.461 3.565 ( 3.696 -0.000 2.510) 4.468 3.577 ( -5.316 0.000 -1.334) 5.481 3.631 ( -1.829 0.000 2.903) 3.431 3.660 ( -0.600 0.000 -1.676) 1.780 3.700 ( -0.101 0.000 0.013) 0.101 3.777 ( 4.109 -0.000 -5.229) 6.651 3.838 ( -3.562 0.000 -0.903) 3.675 3.847 ( 0.753 -0.000 -2.834) 2.932 3.888 ( -0.223 0.000 2.634) 2.644 3.889 ( -3.056 0.000 1.583) 3.442 3.946 ( 6.610 -0.000 3.197) 7.342 3.971 ( 3.074 -0.000 -2.496) 3.960 4.011 ( -1.951 0.000 -0.099) 1.954 4.076 ( 3.210 -0.000 -4.074) 5.186 4.095 ( 0.523 -0.000 -1.030) 1.156 4.185 ( -0.600 0.000 4.439) 4.480 4.192 ( 4.273 -0.000 3.853) 5.754 4.352 ( 2.244 -0.000 -3.228) 3.931 4.461 ( -0.371 0.000 4.149) 4.166 4.472 ( 2.243 -0.000 -4.501) 5.029 4.562 ( 6.500 -0.000 2.570) 6.989 4.667 ( -5.892 0.000 -1.498) 6.079 4.684 ( 2.737 -0.000 -1.779) 3.264 4.740 ( 0.622 -0.000 -3.292) 3.350 4.841 ( 3.213 -0.000 5.858) 6.681 4.999 ( -1.196 0.000 -0.580) 1.329 5.008 ( -1.024 0.000 3.919) 4.050 5.019 ( -0.488 0.000 0.063) 0.493 5.038 ( 0.180 -0.000 4.920) 4.924 5.219 ( 0.580 -0.000 -1.673) 1.771 5.221 ( 1.260 -0.000 -0.719) 1.451 5.284 ( 3.372 -0.000 -3.506) 4.865 5.325 ( 2.670 -0.000 0.418) 2.703 5.329 ( 4.164 -0.000 -1.070) 4.299 5.347 ( 2.518 -0.000 0.326) 2.539 5.397 ( 1.077 -0.000 -1.899) 2.183 5.456 ( -0.933 0.000 1.339) 1.632 5.489 ( -7.442 0.000 -5.413) 9.203 5.517 ( -1.873 0.000 -0.827) 2.048 5.566 ( -0.467 0.000 2.167) 2.217 5.575 ( -0.223 0.000 -0.246) 0.332 5.611 ( -1.758 0.000 2.375) 2.955 5.634 ( 0.736 -0.000 0.056) 0.738 5.689 ( -3.825 0.000 4.211) 5.688 5.718 ( 1.090 -0.000 2.212) 2.466 5.748 ( 1.776 -0.000 -2.737) 3.263 5.815 ( 3.266 -0.000 3.028) 4.453 5.860 ( 0.788 -0.000 -0.368) 0.870 5.871 ( 1.328 -0.000 0.074) 1.330 5.965 ( 1.198 -0.000 -0.966) 1.539 5.969 ( 1.447 -0.000 -0.121) 1.453 6.039 ( -1.350 0.000 -3.697) 3.935 6.077 ( 1.396 -0.000 0.126) 1.401 6.443 ( -1.583 0.000 -7.086) 7.261 6.568 ( 0.704 -0.000 5.654) 5.697 6.728 ( -6.652 0.000 -4.198) 7.866 6.860 ( -5.970 0.000 3.225) 6.785 7.068 ( -0.395 0.000 -0.232) 0.458 7.090 ( -0.504 0.000 1.316) 1.409 7.114 ( -1.707 0.000 -3.046) 3.491 7.132 ( -0.719 0.000 1.875) 2.008 ======================= Grid point 16 (11/34) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -6.429 -11.564 -1.484) 13.314 1.006 ( -6.833 -11.360 3.636) 13.746 1.150 ( -1.281 -2.098 -2.721) 3.667 1.168 ( 2.551 4.861 -0.833) 5.552 1.246 ( 6.891 -1.068 0.457) 6.988 1.306 ( 3.860 1.340 -2.996) 5.067 1.378 ( -0.697 -3.709 3.856) 5.395 1.477 ( 0.704 4.752 0.983) 4.904 1.484 ( -2.135 -0.138 -2.409) 3.222 1.508 ( 2.543 0.067 -0.736) 2.648 1.540 ( -1.949 -1.121 1.733) 2.838 1.601 ( -0.381 1.805 0.267) 1.863 1.608 ( 1.449 2.876 0.306) 3.235 1.644 ( -2.856 0.718 2.337) 3.759 1.663 ( -4.341 -1.194 2.938) 5.376 1.724 ( -0.546 -2.175 0.138) 2.247 1.825 ( -4.360 0.595 -1.560) 4.669 1.865 ( -5.912 2.067 1.254) 6.387 1.922 ( -3.288 -1.177 -2.434) 4.256 1.949 ( 0.353 -1.608 -0.187) 1.656 1.992 ( 1.512 -1.560 0.360) 2.202 2.011 ( -5.498 3.717 2.033) 6.941 2.129 ( -4.505 0.225 -0.320) 4.522 2.181 ( -0.918 1.300 -2.831) 3.247 2.205 ( -4.247 1.743 1.205) 4.747 2.225 ( -0.261 1.599 0.401) 1.669 2.288 ( -0.064 2.981 0.253) 2.992 2.300 ( -2.450 6.100 0.166) 6.575 2.523 ( -0.161 -3.670 -1.644) 4.024 2.623 ( 1.963 1.240 -2.118) 3.143 2.691 ( -0.853 3.438 -6.792) 7.660 2.753 ( -2.607 2.798 2.729) 4.699 3.016 ( 5.786 -2.677 -1.488) 6.546 3.026 ( -1.674 -3.888 -0.954) 4.339 3.105 ( 4.748 -1.684 0.346) 5.049 3.128 ( -2.254 1.620 4.061) 4.919 3.147 ( 3.934 2.995 -1.722) 5.236 3.190 ( 5.844 5.276 3.401) 8.576 3.301 ( 1.994 -4.103 0.439) 4.583 3.409 ( -7.437 -1.284 -0.559) 7.568 3.422 ( 0.275 -0.839 -1.080) 1.395 3.525 ( -7.274 3.026 1.296) 7.984 3.544 ( -1.792 -8.195 1.293) 8.488 3.630 ( 2.573 -3.349 -0.276) 4.232 3.650 ( 3.190 -2.709 2.604) 4.929 3.703 ( 1.119 2.385 1.096) 2.853 3.784 ( -4.147 -1.070 -0.879) 4.372 3.799 ( -0.926 -4.014 0.313) 4.131 3.859 ( -0.822 3.159 -0.277) 3.276 3.909 ( 2.816 3.914 0.123) 4.823 3.925 ( 2.015 2.691 -0.242) 3.370 3.990 ( 5.258 0.874 0.930) 5.410 4.025 ( 5.108 -3.174 -1.003) 6.097 4.099 ( 0.550 0.354 0.396) 0.765 4.135 ( 1.169 5.399 -2.875) 6.227 4.173 ( -0.297 0.886 1.686) 1.928 4.213 ( 9.127 2.363 -1.596) 9.562 4.262 ( 4.757 -0.012 1.596) 5.017 4.345 ( -0.851 -4.476 -0.978) 4.660 4.457 ( 0.222 2.148 1.416) 2.582 4.487 ( -2.942 -2.031 -4.047) 5.400 4.568 ( -4.870 2.655 1.176) 5.670 4.631 ( 3.471 -5.224 -0.122) 6.274 4.771 ( 1.607 -3.431 -3.916) 5.449 4.791 ( 3.717 5.074 0.042) 6.290 4.831 ( 1.505 -3.952 4.538) 6.203 4.919 ( -0.439 1.623 0.323) 1.712 4.945 ( -1.826 -4.242 2.850) 5.427 5.016 ( -1.249 0.350 1.871) 2.276 5.030 ( -4.336 5.826 -0.097) 7.263 5.175 ( 1.265 -5.197 -0.647) 5.388 5.271 ( -0.043 -4.923 -0.204) 4.927 5.299 ( 0.738 0.466 -0.559) 1.037 5.320 ( 0.075 -0.026 0.636) 0.641 5.381 ( 1.998 -3.235 -3.472) 5.149 5.399 ( -2.357 -1.068 -3.682) 4.501 5.410 ( -1.823 -2.185 -1.276) 3.118 5.445 ( -0.784 1.051 0.640) 1.459 5.459 ( 0.132 0.585 0.133) 0.614 5.482 ( -1.754 1.705 1.418) 2.827 5.512 ( -1.224 -2.895 2.702) 4.145 5.556 ( 1.192 0.707 0.499) 1.473 5.599 ( -0.433 1.127 1.149) 1.667 5.609 ( -0.961 1.688 2.723) 3.345 5.676 ( -0.171 3.424 0.370) 3.448 5.736 ( 0.009 8.209 0.623) 8.233 5.849 ( 5.180 -0.271 -2.625) 5.813 5.852 ( 0.967 -1.478 -0.038) 1.767 5.875 ( 1.718 0.140 -0.159) 1.730 5.888 ( 1.166 0.059 0.752) 1.389 5.970 ( 1.456 -2.186 0.742) 2.729 6.000 ( 1.565 -0.126 0.534) 1.658 6.072 ( 2.475 -0.271 -2.907) 3.828 6.140 ( 4.450 3.534 0.417) 5.698 6.421 ( -6.840 -2.204 -6.550) 9.723 6.511 ( -4.704 0.184 2.589) 5.372 6.613 ( -0.455 -6.534 0.015) 6.550 6.789 ( -4.797 5.766 1.209) 7.597 7.037 ( -1.132 -1.864 0.610) 2.265 7.079 ( -1.090 1.511 0.413) 1.909 7.108 ( -0.210 -0.715 -0.921) 1.185 7.117 ( -0.038 -0.249 0.554) 0.609 ======================= Grid point 17 (12/34) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 -14.635 -0.000) 14.635 0.773 ( 0.000 -15.625 -0.000) 15.625 1.113 ( 0.000 -5.670 -0.000) 5.670 1.217 ( 0.000 -7.210 -0.000) 7.210 1.278 ( -0.000 5.886 0.000) 5.886 1.304 ( 0.000 -0.971 -0.000) 0.971 1.355 ( 0.000 -13.350 -0.000) 13.350 1.406 ( 0.000 -15.104 -0.000) 15.104 1.410 ( -0.000 2.098 0.000) 2.098 1.532 ( -0.000 3.471 0.000) 3.471 1.549 ( -0.000 0.270 0.000) 0.270 1.583 ( -0.000 8.107 0.000) 8.107 1.585 ( 0.000 -4.673 -0.000) 4.673 1.660 ( -0.000 2.634 0.000) 2.634 1.716 ( 0.000 -2.235 -0.000) 2.235 1.770 ( -0.000 7.789 0.000) 7.789 1.812 ( -0.000 8.561 0.000) 8.561 1.829 ( -0.000 4.709 0.000) 4.709 1.866 ( 0.000 -1.605 -0.000) 1.605 1.993 ( 0.000 -2.113 -0.000) 2.113 1.999 ( -0.000 5.362 0.000) 5.362 2.032 ( -0.000 4.725 0.000) 4.725 2.098 ( -0.000 2.386 0.000) 2.386 2.146 ( -0.000 2.104 0.000) 2.104 2.177 ( -0.000 0.486 0.000) 0.486 2.255 ( -0.000 4.303 0.000) 4.303 2.319 ( -0.000 1.931 0.000) 1.931 2.377 ( -0.000 5.975 0.000) 5.975 2.505 ( 0.000 -0.985 -0.000) 0.985 2.629 ( 0.000 -6.480 -0.000) 6.480 2.774 ( -0.000 9.883 0.000) 9.883 2.785 ( -0.000 5.346 0.000) 5.346 2.915 ( 0.000 -6.439 -0.000) 6.439 3.081 ( -0.000 0.030 0.000) 0.030 3.132 ( -0.000 3.425 0.000) 3.425 3.162 ( 0.000 -6.648 -0.000) 6.648 3.168 ( 0.000 -6.513 -0.000) 6.513 3.179 ( -0.000 2.257 0.000) 2.257 3.274 ( 0.000 -1.505 -0.000) 1.505 3.414 ( 0.000 -7.314 -0.000) 7.314 3.441 ( -0.000 4.921 0.000) 4.921 3.455 ( -0.000 1.151 0.000) 1.151 3.459 ( -0.000 8.457 0.000) 8.457 3.631 ( 0.000 -5.469 -0.000) 5.469 3.643 ( 0.000 -4.793 -0.000) 4.793 3.645 ( 0.000 -3.253 -0.000) 3.253 3.753 ( 0.000 -1.904 -0.000) 1.904 3.773 ( -0.000 2.357 0.000) 2.357 3.916 ( -0.000 6.361 0.000) 6.361 3.958 ( 0.000 -0.081 -0.000) 0.081 3.964 ( 0.000 -0.676 -0.000) 0.676 4.033 ( -0.000 0.003 0.000) 0.003 4.098 ( 0.000 -5.879 -0.000) 5.879 4.101 ( 0.000 -0.777 -0.000) 0.777 4.124 ( -0.000 1.805 0.000) 1.805 4.199 ( -0.000 1.453 0.000) 1.453 4.257 ( 0.000 -0.213 -0.000) 0.213 4.369 ( -0.000 6.838 0.000) 6.838 4.392 ( -0.000 4.738 0.000) 4.738 4.424 ( 0.000 -2.189 -0.000) 2.189 4.434 ( 0.000 -0.163 -0.000) 0.163 4.541 ( -0.000 2.384 0.000) 2.384 4.593 ( 0.000 -7.049 -0.000) 7.049 4.735 ( -0.000 0.398 0.000) 0.398 4.801 ( 0.000 -4.612 -0.000) 4.612 4.831 ( 0.000 -9.809 -0.000) 9.809 4.905 ( -0.000 2.959 0.000) 2.959 4.966 ( -0.000 2.321 0.000) 2.321 4.993 ( -0.000 0.393 0.000) 0.393 5.044 ( -0.000 5.674 0.000) 5.674 5.160 ( 0.000 -0.195 -0.000) 0.195 5.207 ( 0.000 -5.293 -0.000) 5.293 5.271 ( 0.000 -5.856 -0.000) 5.856 5.286 ( 0.000 -3.954 -0.000) 3.954 5.338 ( 0.000 -0.629 -0.000) 0.629 5.376 ( 0.000 -3.014 -0.000) 3.014 5.396 ( 0.000 -3.210 -0.000) 3.210 5.414 ( 0.000 -2.141 -0.000) 2.141 5.427 ( -0.000 1.098 0.000) 1.098 5.465 ( -0.000 0.163 0.000) 0.163 5.562 ( -0.000 5.176 0.000) 5.176 5.583 ( 0.000 -0.889 -0.000) 0.889 5.603 ( -0.000 3.221 0.000) 3.221 5.624 ( -0.000 3.822 0.000) 3.822 5.706 ( -0.000 2.886 0.000) 2.886 5.833 ( 0.000 -2.395 -0.000) 2.395 5.836 ( -0.000 5.070 0.000) 5.070 5.888 ( 0.000 -0.898 -0.000) 0.898 5.897 ( -0.000 0.545 0.000) 0.545 5.908 ( -0.000 0.750 0.000) 0.750 5.954 ( 0.000 -2.373 -0.000) 2.373 6.011 ( 0.000 -0.472 -0.000) 0.472 6.151 ( -0.000 2.486 0.000) 2.486 6.235 ( -0.000 2.283 0.000) 2.283 6.246 ( 0.000 -7.724 -0.000) 7.724 6.489 ( -0.000 2.746 0.000) 2.746 6.547 ( 0.000 -3.680 -0.000) 3.680 6.820 ( -0.000 5.523 0.000) 5.523 7.001 ( 0.000 -1.981 -0.000) 1.981 7.088 ( -0.000 2.009 0.000) 2.009 7.094 ( 0.000 -1.400 -0.000) 1.400 7.115 ( 0.000 -0.387 -0.000) 0.387 ======================= Grid point 23 (13/34) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -0.000 0.000 0.000) 0.000 1.034 ( 0.000 -0.000 -0.000) 0.000 1.104 ( 0.000 -0.000 -0.000) 0.000 1.104 ( -0.000 0.000 0.000) 0.000 1.355 ( 0.000 -0.000 -0.000) 0.000 1.356 ( -0.000 0.000 0.000) 0.000 1.386 ( 0.000 -6.521 -0.000) 6.521 1.386 ( -0.000 6.520 0.000) 6.520 1.539 ( -0.000 0.001 0.000) 0.001 1.539 ( 0.000 -0.001 -0.000) 0.001 1.560 ( 0.000 -1.005 -0.000) 1.005 1.560 ( -0.000 1.005 0.000) 1.005 1.622 ( -0.000 0.000 0.000) 0.000 1.622 ( 0.000 -0.000 -0.000) 0.000 1.635 ( 0.000 -0.000 -0.000) 0.000 1.635 ( -0.000 0.000 0.000) 0.000 1.767 ( 0.000 -1.057 -0.000) 1.057 1.767 ( -0.000 1.057 0.000) 1.057 1.925 ( -0.000 0.000 0.000) 0.000 1.926 ( 0.000 -0.000 -0.000) 0.000 2.048 ( 0.000 -2.278 -0.000) 2.278 2.048 ( -0.000 2.278 0.000) 2.278 2.075 ( -0.000 0.006 0.000) 0.006 2.075 ( 0.000 -0.006 -0.000) 0.006 2.192 ( -0.000 0.001 0.000) 0.001 2.192 ( 0.000 -0.001 -0.000) 0.001 2.259 ( 0.000 -0.000 -0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.583 ( -0.000 0.000 0.000) 0.000 2.583 ( 0.000 -0.000 -0.000) 0.000 2.708 ( -0.000 0.000 0.000) 0.000 2.708 ( 0.000 -0.000 -0.000) 0.000 3.043 ( 0.000 -4.323 -0.000) 4.323 3.043 ( -0.000 4.322 0.000) 4.322 3.162 ( 0.000 -0.000 -0.000) 0.000 3.162 ( -0.000 0.000 0.000) 0.000 3.255 ( 0.000 -1.065 -0.000) 1.065 3.255 ( -0.000 1.065 0.000) 1.065 3.269 ( 0.000 -4.090 -0.000) 4.090 3.269 ( -0.000 4.090 0.000) 4.090 3.401 ( -0.000 0.000 0.000) 0.000 3.402 ( 0.000 -0.000 -0.000) 0.000 3.638 ( 0.000 -0.000 -0.000) 0.000 3.639 ( -0.000 0.000 0.000) 0.000 3.698 ( 0.000 -0.056 -0.000) 0.056 3.698 ( -0.000 0.056 0.000) 0.056 3.775 ( 0.000 -5.523 -0.000) 5.523 3.775 ( -0.000 5.523 0.000) 5.523 3.875 ( 0.000 -0.000 -0.000) 0.000 3.875 ( -0.000 0.000 0.000) 0.000 3.977 ( 0.000 -0.000 -0.000) 0.000 3.977 ( -0.000 0.000 0.000) 0.000 4.099 ( -0.000 0.000 0.000) 0.000 4.099 ( 0.000 -0.000 -0.000) 0.000 4.136 ( -0.000 0.000 0.000) 0.000 4.137 ( 0.000 -0.000 -0.000) 0.000 4.324 ( 0.000 -1.244 -0.000) 1.244 4.324 ( -0.000 1.244 0.000) 1.244 4.391 ( -0.000 0.000 0.000) 0.000 4.391 ( 0.000 -0.000 -0.000) 0.000 4.481 ( 0.000 -2.620 -0.000) 2.620 4.481 ( -0.000 2.620 0.000) 2.620 4.793 ( 0.000 -5.018 -0.000) 5.018 4.793 ( -0.000 5.018 0.000) 5.018 4.811 ( -0.000 0.000 0.000) 0.000 4.811 ( 0.000 -0.000 -0.000) 0.000 4.900 ( -0.000 0.000 0.000) 0.000 4.901 ( 0.000 -0.000 -0.000) 0.000 4.976 ( 0.000 -1.376 -0.000) 1.376 4.976 ( -0.000 1.376 0.000) 1.376 5.261 ( 0.000 -0.000 -0.000) 0.000 5.262 ( -0.000 0.000 0.000) 0.000 5.317 ( 0.000 -2.404 -0.000) 2.404 5.317 ( -0.000 2.404 0.000) 2.404 5.381 ( -0.000 0.000 0.000) 0.000 5.381 ( 0.000 -0.000 -0.000) 0.000 5.454 ( 0.000 -0.000 -0.000) 0.000 5.454 ( -0.000 0.000 0.000) 0.000 5.466 ( 0.000 -3.089 -0.000) 3.089 5.466 ( -0.000 3.089 0.000) 3.089 5.533 ( 0.000 -3.116 -0.000) 3.116 5.534 ( -0.000 3.116 0.000) 3.116 5.585 ( 0.000 -5.172 -0.000) 5.172 5.585 ( -0.000 5.172 0.000) 5.172 5.650 ( 0.000 -1.161 -0.000) 1.161 5.650 ( -0.000 1.161 0.000) 1.161 5.876 ( 0.000 -1.296 -0.000) 1.296 5.876 ( -0.000 1.296 0.000) 1.296 5.898 ( 0.000 -0.000 -0.000) 0.000 5.899 ( -0.000 0.000 0.000) 0.000 6.001 ( -0.000 0.000 0.000) 0.000 6.001 ( 0.000 -0.000 -0.000) 0.000 6.171 ( -0.000 0.000 0.000) 0.000 6.171 ( 0.000 -0.000 -0.000) 0.000 6.397 ( 0.000 -0.000 -0.000) 0.000 6.397 ( -0.000 0.000 0.000) 0.000 6.680 ( 0.000 -6.388 -0.000) 6.388 6.680 ( -0.000 6.387 0.000) 6.387 7.047 ( 0.000 -1.810 -0.000) 1.810 7.047 ( -0.000 1.810 0.000) 1.810 7.116 ( 0.000 -0.000 -0.000) 0.000 7.117 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 39 (14/34) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 0.934 -0.000 -14.505) 14.535 0.433 ( 4.695 -0.000 -18.672) 19.253 0.640 ( -0.747 0.000 12.216) 12.239 0.781 ( 0.357 -0.000 -33.560) 33.562 0.819 ( -2.921 0.000 14.833) 15.118 1.082 ( -0.321 0.000 -8.980) 8.986 1.274 ( 0.141 -0.000 7.099) 7.100 1.327 ( -0.669 0.000 -0.720) 0.983 1.335 ( 0.286 -0.000 0.008) 0.287 1.465 ( 0.036 -0.000 26.210) 26.210 1.615 ( 0.314 -0.000 -3.420) 3.434 1.641 ( 0.543 -0.000 -1.564) 1.656 1.670 ( -0.306 0.000 0.055) 0.311 1.709 ( 2.126 -0.000 4.568) 5.038 1.757 ( -1.294 0.000 -3.119) 3.377 1.810 ( 0.196 -0.000 1.254) 1.269 1.915 ( 0.269 -0.000 -0.557) 0.618 1.958 ( -0.187 0.000 -3.700) 3.705 1.999 ( -2.361 0.000 5.562) 6.042 2.012 ( -0.263 0.000 -0.463) 0.532 2.028 ( 2.237 -0.000 -1.830) 2.890 2.071 ( -0.095 0.000 1.577) 1.580 2.182 ( -0.316 0.000 1.493) 1.526 2.209 ( -0.477 0.000 5.054) 5.077 2.361 ( 0.093 -0.000 -4.080) 4.081 2.411 ( -0.088 0.000 -12.053) 12.053 2.447 ( 0.143 -0.000 0.233) 0.273 2.517 ( 0.327 -0.000 -6.962) 6.969 2.615 ( 0.461 -0.000 -11.612) 11.621 2.705 ( -0.446 0.000 7.284) 7.298 2.713 ( -0.201 0.000 9.638) 9.640 2.836 ( 0.015 -0.000 -9.841) 9.841 2.861 ( -0.287 0.000 11.623) 11.626 3.031 ( 0.411 -0.000 -6.627) 6.640 3.079 ( -0.467 0.000 11.475) 11.484 3.138 ( -0.339 0.000 -7.067) 7.075 3.175 ( 0.366 -0.000 3.663) 3.681 3.198 ( 0.279 -0.000 -3.095) 3.108 3.287 ( 3.735 -0.000 4.545) 5.883 3.299 ( -2.158 0.000 2.277) 3.137 3.308 ( -1.641 0.000 8.550) 8.706 3.320 ( 0.223 -0.000 3.696) 3.703 3.476 ( -0.214 0.000 -5.558) 5.562 3.557 ( 0.322 -0.000 0.920) 0.974 3.664 ( 0.044 -0.000 -3.959) 3.959 3.672 ( 0.174 -0.000 -1.559) 1.569 3.767 ( 0.204 -0.000 -1.312) 1.328 3.787 ( -0.199 0.000 0.277) 0.341 3.844 ( -0.271 0.000 -0.026) 0.272 3.881 ( -0.064 0.000 -8.260) 8.260 3.927 ( 0.015 -0.000 6.054) 6.054 3.992 ( -0.066 0.000 3.075) 3.076 3.997 ( -0.170 0.000 -4.151) 4.155 4.022 ( 0.545 -0.000 -4.027) 4.064 4.094 ( -0.187 0.000 1.718) 1.728 4.097 ( -0.077 0.000 2.001) 2.003 4.291 ( -0.415 0.000 -3.606) 3.630 4.406 ( 0.216 -0.000 4.889) 4.893 4.452 ( -0.063 0.000 -2.540) 2.541 4.467 ( -0.048 0.000 -0.350) 0.353 4.532 ( 0.525 -0.000 -0.500) 0.725 4.569 ( 0.269 -0.000 3.279) 3.290 4.818 ( -0.208 0.000 -1.472) 1.487 4.838 ( 0.042 -0.000 -2.194) 2.194 4.849 ( 4.254 -0.000 0.570) 4.292 4.870 ( -4.015 0.000 -0.789) 4.092 4.894 ( -1.439 0.000 -1.485) 2.068 4.931 ( -0.130 0.000 0.270) 0.300 4.942 ( -0.813 0.000 -1.154) 1.412 5.039 ( 1.739 -0.000 5.724) 5.982 5.080 ( 0.661 -0.000 -3.017) 3.089 5.105 ( -0.211 0.000 -0.383) 0.437 5.106 ( 0.061 -0.000 0.814) 0.816 5.147 ( -0.571 0.000 2.877) 2.933 5.236 ( 0.159 -0.000 -3.524) 3.527 5.339 ( 1.600 -0.000 4.115) 4.415 5.347 ( 0.184 -0.000 1.800) 1.809 5.364 ( -1.643 0.000 2.527) 3.015 5.474 ( 0.930 -0.000 -3.411) 3.535 5.524 ( 0.480 -0.000 -2.881) 2.921 5.562 ( -1.093 0.000 2.094) 2.363 5.567 ( -0.458 0.000 3.539) 3.569 5.748 ( 0.116 -0.000 -2.367) 2.370 5.754 ( -0.537 0.000 -1.145) 1.265 5.783 ( -0.068 0.000 0.568) 0.572 5.809 ( 0.428 -0.000 2.321) 2.360 5.824 ( 0.255 -0.000 -1.968) 1.984 5.866 ( -0.133 0.000 1.471) 1.477 5.874 ( -1.402 0.000 -3.293) 3.579 5.907 ( 1.225 -0.000 -0.809) 1.468 5.932 ( -0.156 0.000 -6.816) 6.818 5.964 ( 1.332 -0.000 0.665) 1.489 5.972 ( -0.038 0.000 1.865) 1.866 6.053 ( -0.874 0.000 3.025) 3.149 6.309 ( 0.315 -0.000 -2.416) 2.437 6.412 ( -0.572 0.000 6.520) 6.545 6.777 ( -0.392 0.000 -3.751) 3.771 6.821 ( 0.228 -0.000 0.542) 0.588 7.054 ( 0.029 -0.000 -0.976) 0.976 7.083 ( 0.233 -0.000 1.107) 1.131 7.200 ( -0.767 0.000 -0.711) 1.045 7.222 ( 0.730 -0.000 1.120) 1.337 ======================= Grid point 40 (15/34) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 6.321 5.106 -10.452) 13.239 0.629 ( 5.227 7.888 -13.850) 16.774 0.659 ( 6.059 4.209 10.661) 12.965 0.754 ( 3.684 8.891 14.613) 17.498 1.164 ( 12.349 5.714 -18.010) 22.572 1.212 ( 6.198 1.984 -9.550) 11.557 1.281 ( 3.000 2.774 5.209) 6.620 1.327 ( 1.435 0.881 -0.656) 1.807 1.350 ( 3.655 0.836 3.615) 5.208 1.471 ( 8.453 5.834 15.696) 18.758 1.592 ( -3.904 -1.512 -1.599) 4.482 1.672 ( 0.276 2.256 2.286) 3.224 1.704 ( 2.208 -0.507 -0.120) 2.269 1.716 ( 4.059 -0.187 0.337) 4.077 1.760 ( 2.111 -3.145 -2.239) 4.400 1.795 ( 0.674 -2.081 1.997) 2.962 1.863 ( -4.484 -1.138 -0.602) 4.665 1.885 ( -6.326 -0.412 2.487) 6.810 1.990 ( -0.948 -0.162 -1.309) 1.625 2.008 ( -1.069 1.179 -2.117) 2.649 2.049 ( 1.557 -4.053 -0.048) 4.342 2.082 ( 2.182 -1.372 1.792) 3.139 2.136 ( -1.466 -1.970 1.990) 3.160 2.163 ( -1.644 1.349 1.919) 2.865 2.339 ( -1.463 -6.598 -1.452) 6.912 2.384 ( -1.295 -3.317 1.301) 3.791 2.463 ( -0.856 -1.448 -5.309) 5.569 2.566 ( -0.558 -3.313 -2.032) 3.926 2.578 ( 3.622 -3.488 -5.429) 7.400 2.704 ( 0.910 2.595 6.660) 7.205 2.754 ( 4.694 -2.574 -2.568) 5.937 2.854 ( 2.255 4.317 4.049) 6.334 2.907 ( 0.466 0.662 -4.950) 5.016 2.989 ( 0.941 -2.068 3.841) 4.463 3.080 ( -3.001 -2.780 -0.279) 4.100 3.098 ( -3.323 0.951 -0.555) 3.500 3.166 ( -2.131 3.766 -0.268) 4.335 3.207 ( -1.304 4.302 0.675) 4.546 3.288 ( 1.402 0.508 -2.404) 2.829 3.298 ( 2.598 1.194 -0.554) 2.912 3.319 ( 0.000 2.878 2.125) 3.577 3.374 ( 3.792 1.387 6.505) 7.656 3.475 ( -1.949 -0.958 -3.123) 3.804 3.590 ( -1.469 2.377 2.400) 3.684 3.612 ( -4.001 1.122 -1.407) 4.388 3.669 ( -0.047 4.166 0.564) 4.204 3.774 ( 1.074 -3.113 -0.980) 3.436 3.796 ( 0.660 -1.747 0.645) 1.975 3.874 ( -0.870 1.859 -0.136) 2.057 3.899 ( -1.289 -3.745 -2.410) 4.636 3.922 ( 0.928 2.199 1.902) 3.052 3.962 ( -1.211 0.565 -3.097) 3.373 3.997 ( -1.537 2.112 0.175) 2.618 4.062 ( 1.785 3.862 0.678) 4.308 4.104 ( 2.698 -0.025 -0.221) 2.707 4.130 ( 2.136 0.164 0.554) 2.213 4.274 ( -4.231 -1.216 -1.052) 4.526 4.322 ( -5.918 -0.565 2.739) 6.546 4.431 ( -2.245 -0.885 -0.747) 2.526 4.441 ( -3.288 1.326 -0.411) 3.569 4.501 ( -2.515 -3.212 2.074) 4.577 4.524 ( -4.292 -0.286 -0.032) 4.301 4.714 ( -1.784 -4.374 -0.376) 4.739 4.776 ( -2.639 -3.777 -1.568) 4.867 4.788 ( -3.862 -1.018 -1.590) 4.299 4.873 ( -5.467 4.625 0.458) 7.176 4.889 ( 0.272 0.164 -0.990) 1.040 4.913 ( -0.343 0.408 0.600) 0.802 4.939 ( -0.285 2.752 -0.465) 2.805 5.040 ( 2.728 4.428 1.047) 5.305 5.091 ( -1.525 0.551 -2.752) 3.194 5.124 ( 2.710 1.939 1.259) 3.562 5.172 ( 4.566 0.409 -1.490) 4.820 5.223 ( -0.160 -1.360 -0.094) 1.373 5.272 ( 3.506 3.822 2.977) 5.980 5.304 ( -3.239 -0.099 1.945) 3.780 5.339 ( 4.004 -1.929 0.696) 4.499 5.413 ( 3.284 3.619 0.617) 4.925 5.527 ( 1.529 -0.499 -3.634) 3.974 5.558 ( 4.193 -1.728 -0.908) 4.625 5.563 ( 0.919 0.005 2.084) 2.278 5.594 ( 2.444 0.439 1.655) 2.985 5.692 ( -4.892 -1.960 -0.863) 5.340 5.726 ( -3.148 1.017 -1.350) 3.574 5.766 ( -1.465 -1.861 -0.289) 2.386 5.786 ( -2.474 -1.626 2.299) 3.749 5.813 ( -1.584 0.159 -0.796) 1.780 5.839 ( -1.560 -0.043 -0.727) 1.721 5.857 ( -2.352 2.495 0.645) 3.489 5.888 ( -3.498 2.147 -0.182) 4.108 5.932 ( 0.109 -1.257 -1.110) 1.680 5.943 ( 0.188 -1.567 1.165) 1.961 6.040 ( 3.296 0.228 -1.540) 3.646 6.127 ( 4.349 6.743 0.464) 8.037 6.365 ( 4.838 -4.270 -0.836) 6.507 6.423 ( 4.155 -0.635 2.726) 5.010 6.774 ( -0.010 -4.933 -2.755) 5.650 6.859 ( 4.853 0.076 1.609) 5.114 7.060 ( 0.195 -0.192 -0.103) 0.292 7.078 ( 0.468 0.102 0.332) 0.583 7.166 ( -1.525 -2.501 0.042) 2.930 7.199 ( 0.111 -2.589 -1.049) 2.796 ======================= Grid point 41 (16/34) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 10.877 6.684 2.428) 12.995 0.856 ( 8.512 6.995 -3.686) 11.618 0.902 ( 7.389 8.054 -4.270) 11.735 0.921 ( 6.294 9.697 5.306) 12.720 1.193 ( -1.793 -3.774 -0.661) 4.230 1.334 ( -3.965 -2.153 1.059) 4.634 1.370 ( 0.574 4.564 -0.473) 4.625 1.405 ( 3.308 4.493 -0.336) 5.589 1.475 ( 5.110 -1.982 1.903) 5.802 1.520 ( 1.595 0.462 0.664) 1.788 1.643 ( 0.550 2.024 1.546) 2.605 1.668 ( -2.017 -1.560 1.667) 3.046 1.707 ( -1.327 -2.554 -0.990) 3.044 1.724 ( 3.728 0.749 -0.892) 3.906 1.775 ( -3.254 3.454 3.331) 5.798 1.825 ( 6.123 -4.048 -2.211) 7.666 1.829 ( 0.885 3.189 -2.294) 4.027 1.842 ( 7.786 -2.400 0.329) 8.154 1.953 ( -1.739 -3.254 -2.381) 4.391 1.959 ( -2.168 -1.893 0.286) 2.892 2.069 ( -0.125 -1.236 1.829) 2.211 2.087 ( 0.696 -3.024 -0.793) 3.203 2.091 ( 0.872 0.817 0.337) 1.242 2.145 ( 0.338 2.521 -0.446) 2.583 2.265 ( 2.280 -3.870 0.033) 4.492 2.366 ( 0.985 0.952 -0.282) 1.398 2.426 ( -3.044 -0.540 0.131) 3.095 2.522 ( -0.695 -2.762 0.614) 2.913 2.623 ( 2.716 -4.744 -2.092) 5.853 2.707 ( -4.511 -7.428 0.358) 8.698 2.779 ( 6.435 2.776 0.608) 7.035 2.839 ( -4.788 -5.165 -0.297) 7.050 2.905 ( 3.581 1.031 -0.137) 3.729 3.041 ( 3.693 -0.739 0.219) 3.773 3.062 ( -1.953 7.442 1.002) 7.759 3.078 ( -0.640 4.080 -1.195) 4.299 3.155 ( -4.030 1.184 0.915) 4.298 3.179 ( -4.118 1.035 -1.070) 4.379 3.317 ( -4.291 3.027 1.159) 5.377 3.330 ( -1.259 4.263 -0.915) 4.538 3.362 ( 3.246 -3.100 -0.575) 4.525 3.397 ( 1.366 -0.315 0.737) 1.584 3.482 ( -4.381 -7.313 0.304) 8.530 3.532 ( 6.897 4.249 -0.132) 8.102 3.638 ( 1.355 4.086 -0.143) 4.307 3.738 ( -2.694 -0.428 1.963) 3.360 3.748 ( -0.576 -0.251 -1.998) 2.094 3.781 ( 4.667 1.485 0.055) 4.898 3.822 ( -0.836 -3.283 0.732) 3.466 3.916 ( -1.498 1.013 -0.318) 1.837 3.918 ( -2.609 0.286 -0.462) 2.665 3.972 ( -1.646 4.941 -0.321) 5.218 3.996 ( 2.631 -0.986 0.568) 2.867 4.098 ( -3.741 0.509 0.180) 3.780 4.114 ( -6.336 -5.657 -0.169) 8.495 4.146 ( 2.035 -0.922 0.394) 2.269 4.192 ( -0.796 0.061 -0.408) 0.897 4.229 ( 1.084 2.321 -0.123) 2.564 4.378 ( -0.093 -5.280 -0.286) 5.289 4.432 ( -5.640 3.112 0.068) 6.442 4.449 ( -0.723 4.263 0.164) 4.327 4.459 ( -0.659 3.838 -0.239) 3.902 4.649 ( -4.369 -4.429 0.964) 6.295 4.691 ( 0.587 -1.419 -0.539) 1.628 4.830 ( 2.869 0.813 -4.022) 5.007 4.842 ( -1.767 3.123 3.887) 5.290 4.914 ( -1.023 2.158 0.127) 2.392 4.925 ( 0.598 0.282 -0.526) 0.845 4.983 ( 1.243 1.955 -0.381) 2.348 5.041 ( -1.551 -2.493 -0.201) 2.943 5.086 ( -1.070 1.009 0.544) 1.568 5.216 ( 4.057 2.248 -0.194) 4.642 5.234 ( -0.406 -0.110 -1.521) 1.578 5.243 ( 3.365 3.042 1.256) 4.706 5.290 ( 2.953 1.332 0.062) 3.240 5.347 ( -0.413 3.937 0.057) 3.959 5.380 ( 4.028 -2.022 -0.196) 4.512 5.490 ( 0.559 2.836 0.427) 2.922 5.542 ( 0.261 -0.494 0.749) 0.934 5.569 ( -0.255 0.808 0.726) 1.116 5.577 ( -3.757 -3.360 0.479) 5.063 5.584 ( -0.601 -2.006 -0.868) 2.267 5.607 ( 0.643 -1.658 -0.183) 1.788 5.671 ( -1.670 -2.871 -0.521) 3.362 5.697 ( -3.295 0.445 -0.091) 3.326 5.740 ( 0.100 -0.190 0.234) 0.317 5.808 ( -1.931 1.573 -0.580) 2.557 5.840 ( -1.487 0.616 -0.489) 1.682 5.843 ( -1.273 0.055 -0.550) 1.388 5.853 ( -1.095 3.029 1.376) 3.502 5.923 ( -0.139 -1.454 0.267) 1.485 5.950 ( 1.377 0.316 0.306) 1.446 6.095 ( 2.518 -0.092 -0.232) 2.530 6.268 ( -0.679 10.656 -0.227) 10.680 6.370 ( 4.755 -8.115 0.615) 9.426 6.440 ( 2.215 -3.644 -0.393) 4.282 6.686 ( -2.060 -7.054 -0.730) 7.385 6.949 ( 5.048 1.047 0.185) 5.159 7.069 ( 0.594 0.425 0.528) 0.901 7.091 ( 0.179 0.297 -0.080) 0.356 7.117 ( -0.890 -1.192 0.816) 1.697 7.174 ( 0.060 -2.876 -0.818) 2.991 ======================= Grid point 43 (17/34) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -2.370 -6.472 -1.189) 6.994 0.962 ( 1.049 0.155 2.715) 2.915 1.058 ( 4.297 2.200 0.188) 4.831 1.088 ( 5.653 5.702 2.421) 8.386 1.192 ( -0.790 1.868 -1.236) 2.375 1.207 ( -2.962 2.559 -3.896) 5.522 1.344 ( -3.129 -1.207 0.871) 3.465 1.456 ( -3.997 -1.081 -0.282) 4.150 1.490 ( 3.861 3.084 -0.005) 4.942 1.524 ( -2.917 -3.725 1.198) 4.881 1.574 ( -2.556 -4.764 1.024) 5.503 1.660 ( -1.693 0.084 -0.732) 1.846 1.693 ( 2.516 1.700 -1.139) 3.243 1.730 ( 3.806 -1.135 0.561) 4.011 1.757 ( -3.548 -4.512 2.877) 6.420 1.797 ( -1.884 1.504 2.344) 3.362 1.854 ( -5.927 3.828 -3.034) 7.681 1.907 ( 0.941 0.983 -1.285) 1.871 1.968 ( 3.724 0.961 0.069) 3.847 1.982 ( 5.242 -4.088 0.418) 6.661 2.010 ( -0.882 -0.392 2.411) 2.597 2.126 ( 3.005 1.492 -1.034) 3.511 2.165 ( 3.854 0.859 -2.040) 4.445 2.243 ( 2.886 3.724 -0.817) 4.782 2.286 ( -0.067 0.177 0.330) 0.381 2.337 ( -3.367 -2.547 0.352) 4.237 2.407 ( 0.455 0.404 1.003) 1.173 2.472 ( 0.091 -1.897 0.321) 1.926 2.583 ( -3.322 -0.969 -1.479) 3.763 2.603 ( -1.629 -0.577 0.377) 1.769 2.726 ( -0.040 -0.461 -2.301) 2.347 2.872 ( 0.708 -0.673 0.966) 1.374 2.992 ( 1.674 1.065 0.263) 2.001 3.043 ( 0.368 2.325 0.131) 2.358 3.092 ( 4.954 -2.915 -0.399) 5.762 3.116 ( -3.125 2.017 3.095) 4.838 3.143 ( -3.841 1.804 0.342) 4.258 3.177 ( -0.848 0.204 -1.902) 2.092 3.276 ( -1.139 7.107 -0.178) 7.200 3.303 ( 3.990 -9.232 -0.923) 10.100 3.346 ( -4.820 4.541 0.419) 6.635 3.395 ( 0.907 -1.392 0.633) 1.778 3.409 ( 2.069 -1.631 -1.347) 2.959 3.653 ( -0.279 0.602 0.292) 0.725 3.667 ( -2.677 0.939 1.689) 3.301 3.695 ( -7.436 -2.731 -1.044) 7.990 3.766 ( 6.145 -0.038 2.236) 6.540 3.796 ( 6.163 3.082 -2.799) 7.438 3.857 ( -1.542 -3.256 1.132) 3.776 3.895 ( -1.416 -1.284 -0.440) 1.961 3.900 ( 4.114 1.831 0.183) 4.507 3.935 ( -4.053 -0.203 -0.459) 4.084 3.957 ( -3.824 -2.509 -1.821) 4.923 4.040 ( 3.298 3.012 4.022) 6.011 4.101 ( 1.330 1.077 -2.968) 3.426 4.140 ( -2.914 1.088 0.034) 3.111 4.185 ( 3.341 -4.275 0.375) 5.438 4.315 ( 1.441 -4.021 0.865) 4.358 4.329 ( 3.627 1.154 0.634) 3.859 4.421 ( -4.461 8.948 -1.482) 10.108 4.491 ( 0.869 0.468 2.179) 2.392 4.529 ( 1.653 1.667 -2.819) 3.669 4.547 ( -1.584 -1.563 0.236) 2.238 4.676 ( 0.389 -3.435 -1.351) 3.712 4.805 ( -3.694 2.432 5.304) 6.906 4.899 ( 1.379 1.300 -2.732) 3.325 4.923 ( 0.385 -0.314 -0.355) 0.611 4.933 ( 0.110 0.335 -0.943) 1.007 4.971 ( -1.901 -1.947 0.997) 2.898 4.989 ( -0.228 -2.421 -0.167) 2.437 5.126 ( 0.968 4.189 -0.905) 4.394 5.228 ( 1.340 -0.375 0.781) 1.595 5.276 ( -2.855 -1.498 -0.123) 3.227 5.303 ( -0.337 -1.423 -0.053) 1.463 5.325 ( 3.515 1.063 -0.728) 3.743 5.372 ( -0.245 0.927 -0.011) 0.959 5.429 ( -1.047 -1.303 2.061) 2.653 5.471 ( 2.542 0.994 -1.692) 3.211 5.498 ( -2.635 1.482 -0.230) 3.032 5.517 ( -0.797 -3.407 0.106) 3.500 5.542 ( 0.684 -0.748 0.767) 1.271 5.581 ( 0.545 -0.335 0.135) 0.654 5.642 ( 1.582 1.709 -0.296) 2.348 5.649 ( -1.569 0.188 1.227) 2.001 5.670 ( -0.128 1.101 -1.560) 1.913 5.743 ( 0.178 -0.310 0.691) 0.778 5.802 ( 0.730 0.597 -0.288) 0.986 5.822 ( -1.371 0.047 -0.173) 1.382 5.841 ( 0.571 0.664 0.267) 0.915 5.866 ( -1.492 1.975 -0.812) 2.605 5.901 ( 0.167 -1.385 0.767) 1.592 5.967 ( 0.788 -0.541 0.494) 1.076 6.113 ( 0.660 -1.550 0.268) 1.706 6.329 ( -0.088 -0.684 -0.294) 0.749 6.335 ( 0.818 -3.297 -0.075) 3.397 6.465 ( 1.275 2.819 0.211) 3.101 6.603 ( -1.887 -0.194 -0.790) 2.055 7.026 ( 2.149 0.833 0.154) 2.310 7.058 ( -1.766 -0.378 -0.001) 1.806 7.076 ( -0.237 -0.798 0.944) 1.259 7.107 ( -0.332 -0.409 -0.342) 0.628 7.158 ( -0.243 0.338 -0.498) 0.649 ======================= Grid point 44 (18/34) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -14.116 -8.106 1.062) 16.313 0.750 ( -8.057 -13.150 -3.447) 15.803 1.026 ( -7.590 -3.164 6.201) 10.299 1.112 ( -0.553 -2.287 8.758) 9.069 1.220 ( -1.190 -0.106 0.393) 1.257 1.247 ( -17.259 -6.704 -7.999) 20.169 1.308 ( 2.245 1.842 -3.039) 4.203 1.337 ( -0.623 -0.047 -5.123) 5.161 1.398 ( -2.833 -3.675 0.217) 4.645 1.470 ( 1.414 -2.917 -2.986) 4.408 1.595 ( 1.614 1.432 0.635) 2.249 1.653 ( 1.750 2.445 0.223) 3.015 1.690 ( 0.867 -1.954 -0.591) 2.218 1.742 ( -0.188 0.385 0.324) 0.537 1.784 ( 0.184 1.625 -0.059) 1.637 1.829 ( -2.149 5.126 1.432) 5.740 1.838 ( 0.536 3.378 0.168) 3.424 1.922 ( 1.394 1.485 -1.508) 2.534 1.949 ( -1.353 1.066 1.640) 2.379 2.002 ( 0.772 -1.962 2.875) 3.565 2.065 ( 1.221 2.139 -0.406) 2.496 2.119 ( -5.829 -0.464 3.375) 6.751 2.173 ( 1.756 0.568 4.048) 4.448 2.259 ( 0.858 -0.227 3.201) 3.321 2.277 ( 0.356 1.074 0.430) 1.210 2.359 ( 0.421 -1.103 0.661) 1.353 2.372 ( 1.256 -0.870 -2.254) 2.723 2.469 ( -1.399 -1.659 -2.081) 3.007 2.554 ( -2.175 5.793 -4.231) 7.496 2.634 ( -5.764 7.221 -3.279) 9.804 2.821 ( 2.962 3.531 -2.632) 5.307 2.842 ( 4.055 -2.451 0.365) 4.752 2.974 ( -2.841 -2.873 2.697) 4.858 3.011 ( -3.261 1.410 3.038) 4.674 3.055 ( 1.706 -6.235 0.696) 6.502 3.111 ( -1.148 2.554 0.760) 2.901 3.146 ( 4.894 -1.341 -0.179) 5.077 3.196 ( 4.470 -0.871 -0.951) 4.652 3.270 ( -5.130 1.731 -0.523) 5.439 3.340 ( -3.033 -4.009 -1.415) 5.222 3.388 ( 3.611 -0.023 1.321) 3.845 3.406 ( 3.866 -1.249 -1.496) 4.329 3.451 ( 1.752 4.917 1.730) 5.499 3.550 ( -3.496 0.498 -1.394) 3.797 3.611 ( -2.386 -3.057 -1.024) 4.011 3.683 ( 1.723 2.143 -0.436) 2.784 3.782 ( -0.642 0.494 -0.040) 0.811 3.802 ( -3.341 -1.524 0.026) 3.673 3.826 ( -1.298 -2.631 1.609) 3.346 3.881 ( 3.658 -2.952 -1.441) 4.917 3.942 ( 1.471 1.111 0.075) 1.845 3.961 ( 0.782 0.735 -0.792) 1.334 3.994 ( 2.295 -0.399 0.387) 2.362 4.092 ( -0.313 1.834 0.059) 1.861 4.123 ( 0.962 1.006 0.017) 1.392 4.164 ( 5.831 -1.461 2.030) 6.345 4.205 ( 3.373 0.018 -0.376) 3.394 4.266 ( 1.040 -1.692 2.395) 3.111 4.406 ( 1.204 0.496 -1.289) 1.832 4.450 ( -0.990 3.573 2.347) 4.388 4.468 ( -0.773 1.117 4.197) 4.412 4.504 ( 3.879 -7.710 2.290) 8.929 4.599 ( 2.049 3.088 -2.960) 4.743 4.670 ( -0.163 0.420 -4.730) 4.752 4.768 ( -0.929 2.124 2.651) 3.522 4.898 ( -1.398 -2.562 -0.460) 2.955 4.907 ( -0.753 -3.046 -0.500) 3.177 4.934 ( 0.044 -0.199 0.581) 0.616 4.951 ( -0.724 1.318 -2.221) 2.682 4.996 ( 2.220 0.846 -2.122) 3.186 5.157 ( -0.885 -1.010 4.040) 4.257 5.180 ( -2.495 -4.165 -1.842) 5.192 5.236 ( -2.810 -0.410 -0.580) 2.898 5.277 ( 1.890 1.191 2.131) 3.087 5.284 ( -4.922 -2.665 -1.440) 5.780 5.372 ( -0.267 -0.815 1.889) 2.075 5.386 ( -0.914 -0.990 0.774) 1.554 5.481 ( -0.830 -2.147 -2.644) 3.506 5.492 ( -1.111 0.136 0.062) 1.121 5.538 ( -0.619 -0.244 -1.394) 1.545 5.576 ( 4.153 2.265 -0.032) 4.730 5.593 ( 0.041 0.907 -0.320) 0.963 5.623 ( 0.166 1.396 1.507) 2.061 5.681 ( 0.918 4.088 0.452) 4.214 5.723 ( 0.580 -1.425 0.865) 1.765 5.741 ( 4.486 0.036 -0.231) 4.492 5.806 ( -0.497 0.093 0.170) 0.533 5.835 ( 2.457 -0.369 0.494) 2.533 5.852 ( 0.119 -0.255 0.794) 0.842 5.876 ( -0.070 0.414 -0.748) 0.857 5.895 ( 0.651 0.161 -0.946) 1.160 5.955 ( -0.485 -0.732 1.002) 1.332 6.081 ( -1.631 -2.351 -0.293) 2.877 6.256 ( 1.346 -10.723 -0.654) 10.827 6.345 ( -2.112 2.866 -1.294) 3.788 6.503 ( -2.808 6.970 3.435) 8.262 6.646 ( -0.197 6.715 -3.663) 7.652 6.984 ( -3.727 -0.755 3.131) 4.925 7.047 ( -0.945 0.085 -2.007) 2.220 7.081 ( 0.038 -0.319 -0.333) 0.463 7.094 ( 0.293 -0.107 -0.672) 0.740 7.172 ( -0.634 2.385 -0.696) 2.564 ======================= Grid point 45 (19/34) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( -11.631 -7.908 -6.527) 15.505 0.471 ( -8.424 -14.840 -9.426) 19.494 0.808 ( -7.132 -5.433 9.064) 12.749 0.889 ( -19.162 -8.051 -21.262) 29.733 0.960 ( -3.321 -3.086 12.418) 13.220 1.128 ( -6.684 -4.848 -7.580) 11.209 1.321 ( -0.483 1.230 -0.600) 1.451 1.337 ( -0.344 -2.642 2.447) 3.618 1.361 ( -1.650 -0.898 0.660) 1.991 1.547 ( 4.233 1.399 -2.159) 4.954 1.599 ( 0.198 0.407 3.226) 3.258 1.680 ( -2.767 -0.141 0.428) 2.804 1.702 ( -0.480 1.053 2.394) 2.659 1.723 ( -3.352 -0.316 2.594) 4.250 1.761 ( -3.080 2.566 1.397) 4.245 1.820 ( -0.345 -1.522 3.390) 3.732 1.876 ( 4.138 -0.958 1.998) 4.694 1.932 ( 3.463 1.765 2.007) 4.375 1.975 ( -0.413 -0.626 -1.552) 1.723 1.994 ( -0.391 1.110 -0.788) 1.417 2.063 ( -0.439 3.267 1.257) 3.528 2.090 ( -1.948 2.299 2.902) 4.184 2.176 ( 0.678 0.105 2.763) 2.847 2.218 ( 1.548 -0.103 5.611) 5.821 2.308 ( -0.215 3.672 -3.118) 4.822 2.380 ( -2.541 -0.188 -6.333) 6.826 2.399 ( 1.231 3.486 0.483) 3.729 2.487 ( 2.678 -1.629 -4.845) 5.771 2.594 ( -4.533 1.851 -7.833) 9.238 2.638 ( -2.212 8.634 0.866) 8.955 2.824 ( -2.796 -2.015 -6.475) 7.335 2.845 ( 1.606 -7.104 4.017) 8.318 2.931 ( -2.514 2.302 9.020) 9.642 3.009 ( 2.761 0.968 0.056) 2.926 3.080 ( 0.149 0.055 -1.840) 1.847 3.099 ( -1.304 2.751 2.009) 3.647 3.166 ( 4.069 -2.846 1.082) 5.081 3.218 ( -0.191 -1.816 -2.924) 3.447 3.230 ( -0.151 -1.846 -1.044) 2.126 3.307 ( 1.135 2.227 2.080) 3.252 3.383 ( 0.342 -4.727 6.203) 7.807 3.433 ( 1.373 -0.393 -3.919) 4.171 3.445 ( -2.196 -0.728 5.614) 6.072 3.588 ( 3.626 -0.466 -2.213) 4.274 3.598 ( 2.730 -0.037 -1.723) 3.228 3.689 ( -4.434 -3.168 3.297) 6.369 3.771 ( 0.791 3.586 -0.090) 3.673 3.785 ( -0.891 -0.060 -1.961) 2.155 3.846 ( -1.080 2.411 -3.680) 4.530 3.887 ( 1.127 -5.147 -0.134) 5.271 3.908 ( 0.933 1.111 -3.057) 3.384 3.971 ( 0.139 -0.954 4.431) 4.534 4.005 ( 1.760 -1.770 1.364) 2.845 4.064 ( -0.674 -7.105 -0.139) 7.138 4.097 ( -1.517 1.223 -0.982) 2.182 4.153 ( -2.468 -1.284 2.083) 3.475 4.290 ( 0.567 1.421 1.796) 2.360 4.343 ( 5.951 2.712 1.893) 6.808 4.422 ( 1.850 0.209 -1.682) 2.510 4.434 ( 3.749 -2.139 -0.784) 4.387 4.503 ( 3.150 -2.223 0.452) 3.882 4.540 ( 2.934 4.418 3.412) 6.306 4.694 ( 4.104 2.722 -2.420) 5.487 4.737 ( 1.866 5.236 -3.129) 6.379 4.790 ( 2.546 1.897 -0.108) 3.176 4.871 ( 1.152 -1.579 -1.938) 2.753 4.892 ( 5.218 -4.592 -0.066) 6.951 4.923 ( -2.259 2.099 0.020) 3.084 4.942 ( 0.324 -2.822 -0.042) 2.841 5.046 ( -2.795 -2.929 -1.283) 4.247 5.075 ( 1.320 -1.222 0.279) 1.820 5.118 ( -0.890 -3.678 -1.894) 4.232 5.148 ( -5.574 -2.250 -1.664) 6.237 5.231 ( -2.043 3.551 2.284) 4.691 5.302 ( -4.522 1.144 1.793) 4.997 5.325 ( 1.812 0.065 2.671) 3.228 5.365 ( -0.485 -0.783 3.773) 3.884 5.429 ( -1.367 -3.601 1.712) 4.215 5.476 ( -1.982 0.458 -3.133) 3.736 5.517 ( -3.289 1.267 -3.094) 4.690 5.585 ( -0.658 -0.198 0.834) 1.081 5.639 ( -0.758 0.961 2.627) 2.898 5.678 ( 3.616 0.876 -1.844) 4.152 5.719 ( 2.294 0.564 -0.920) 2.535 5.764 ( 1.434 2.679 0.125) 3.042 5.802 ( 0.218 0.697 0.828) 1.104 5.812 ( 3.336 -0.373 0.636) 3.416 5.835 ( 0.078 -0.484 -0.183) 0.523 5.868 ( 2.658 -2.142 0.456) 3.444 5.878 ( 1.850 -1.919 -0.464) 2.705 5.912 ( 0.052 0.217 -1.214) 1.234 5.950 ( -0.035 2.040 0.486) 2.097 6.017 ( -2.977 -2.256 -1.048) 3.879 6.144 ( -2.954 -5.595 0.642) 6.359 6.336 ( -3.374 1.596 -1.812) 4.149 6.486 ( -4.195 3.470 5.112) 7.468 6.741 ( -0.975 5.194 -5.017) 7.287 6.881 ( -4.632 -0.819 3.731) 6.004 7.056 ( -0.301 -0.044 -0.209) 0.369 7.070 ( 0.462 0.617 -0.539) 0.940 7.142 ( 2.495 2.696 -3.210) 4.878 7.194 ( -0.581 1.993 -0.924) 2.273 ======================= Grid point 47 (20/34) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 10.299 -0.000 4.281) 11.153 0.708 ( 10.124 -0.000 4.979) 11.282 0.774 ( 12.189 -0.000 -4.046) 12.843 0.805 ( 10.628 -0.000 -5.987) 12.198 1.279 ( 3.369 -0.000 -1.865) 3.851 1.300 ( 3.549 -0.000 2.953) 4.617 1.355 ( 1.588 -0.000 -1.001) 1.877 1.366 ( 0.445 -0.000 0.172) 0.478 1.510 ( 9.853 -0.000 14.102) 17.204 1.539 ( 7.439 -0.000 -12.560) 14.597 1.572 ( 1.439 -0.000 -3.177) 3.488 1.586 ( -1.643 0.000 6.193) 6.407 1.717 ( -0.038 0.000 -0.706) 0.707 1.740 ( -0.058 0.000 0.984) 0.985 1.779 ( -4.347 0.000 2.272) 4.905 1.791 ( -4.276 0.000 -4.410) 6.142 1.890 ( 7.747 -0.000 0.694) 7.778 1.896 ( 7.227 -0.000 -0.175) 7.229 1.963 ( -3.584 0.000 -1.519) 3.892 1.971 ( -3.215 0.000 -0.249) 3.224 2.083 ( -2.447 0.000 -1.690) 2.974 2.086 ( -1.959 0.000 1.619) 2.541 2.125 ( 2.541 -0.000 -0.596) 2.610 2.145 ( 2.766 -0.000 0.791) 2.877 2.356 ( -2.498 0.000 0.261) 2.511 2.360 ( -2.221 0.000 -0.211) 2.231 2.463 ( -4.992 0.000 0.590) 5.027 2.470 ( -4.803 0.000 0.070) 4.803 2.686 ( 1.097 -0.000 -4.832) 4.955 2.686 ( 1.151 -0.000 3.428) 3.616 2.862 ( 2.602 -0.000 3.330) 4.226 2.880 ( 2.916 -0.000 -2.964) 4.158 2.989 ( 1.095 -0.000 5.489) 5.597 2.991 ( 2.017 -0.000 -3.659) 4.178 3.004 ( -5.794 0.000 1.946) 6.112 3.014 ( -6.992 0.000 -2.719) 7.502 3.120 ( -1.444 0.000 0.669) 1.591 3.124 ( -1.384 0.000 -1.603) 2.118 3.259 ( -1.795 0.000 -0.190) 1.805 3.265 ( -1.262 0.000 -0.192) 1.277 3.399 ( 4.516 -0.000 6.926) 8.268 3.404 ( 4.403 -0.000 -6.424) 7.788 3.577 ( 4.344 -0.000 -2.483) 5.004 3.579 ( 4.171 -0.000 2.245) 4.737 3.602 ( 2.823 -0.000 4.338) 5.176 3.603 ( 3.094 -0.000 -4.299) 5.296 3.802 ( -3.815 0.000 -0.617) 3.865 3.805 ( -4.450 0.000 0.845) 4.529 3.865 ( -0.867 0.000 2.645) 2.783 3.867 ( -0.789 0.000 -2.761) 2.871 3.937 ( 0.926 -0.000 3.203) 3.334 3.944 ( 1.231 -0.000 -3.128) 3.361 4.001 ( 0.464 -0.000 -1.891) 1.947 4.002 ( 0.564 -0.000 1.551) 1.651 4.159 ( -0.215 0.000 1.916) 1.928 4.163 ( -0.659 0.000 -2.673) 2.753 4.201 ( -4.388 0.000 2.451) 5.026 4.204 ( -5.174 0.000 -2.312) 5.667 4.405 ( 0.026 -0.000 0.034) 0.043 4.411 ( 0.350 -0.000 -1.343) 1.388 4.436 ( -5.436 0.000 3.988) 6.742 4.442 ( -5.922 0.000 -2.831) 6.564 4.700 ( -1.906 0.000 5.073) 5.419 4.704 ( -1.697 0.000 -4.437) 4.750 4.794 ( -0.139 0.000 4.435) 4.437 4.800 ( 0.351 -0.000 -4.629) 4.642 4.920 ( 2.378 -0.000 -1.954) 3.078 4.922 ( 2.393 -0.000 1.754) 2.967 4.980 ( 0.809 -0.000 -1.051) 1.326 4.986 ( 0.155 -0.000 0.311) 0.347 5.145 ( 3.889 -0.000 -3.645) 5.330 5.158 ( 3.671 -0.000 4.034) 5.454 5.224 ( 0.470 -0.000 -3.430) 3.462 5.236 ( 0.182 -0.000 3.321) 3.326 5.272 ( 1.483 -0.000 1.918) 2.424 5.278 ( 1.794 -0.000 -2.530) 3.102 5.421 ( 2.959 -0.000 -2.507) 3.878 5.439 ( 2.323 -0.000 3.172) 3.932 5.551 ( 0.105 -0.000 3.568) 3.570 5.553 ( 0.054 -0.000 -3.234) 3.234 5.603 ( 0.011 -0.000 1.809) 1.809 5.628 ( 0.050 -0.000 -1.180) 1.181 5.659 ( -2.179 0.000 -0.145) 2.184 5.660 ( -2.172 0.000 -0.711) 2.286 5.743 ( -4.941 0.000 -1.155) 5.074 5.745 ( -5.321 0.000 0.513) 5.346 5.780 ( -0.019 0.000 -0.302) 0.302 5.782 ( -0.221 0.000 0.538) 0.582 5.836 ( -0.184 0.000 -0.796) 0.817 5.846 ( -0.208 0.000 0.843) 0.868 5.948 ( 0.352 -0.000 1.576) 1.615 5.950 ( 0.100 -0.000 -1.045) 1.050 6.097 ( 0.081 -0.000 -2.972) 2.973 6.098 ( 0.676 -0.000 2.544) 2.632 6.461 ( 2.704 -0.000 5.474) 6.105 6.491 ( 2.948 -0.000 -5.208) 5.984 6.855 ( 1.013 -0.000 -4.006) 4.132 6.897 ( 2.339 -0.000 3.467) 4.182 7.066 ( 0.317 -0.000 0.695) 0.763 7.072 ( 0.067 -0.000 0.230) 0.240 7.149 ( -1.863 0.000 1.451) 2.362 7.213 ( -0.655 0.000 -1.140) 1.315 ======================= Grid point 49 (21/34) ======================= q-point: ( 0.33 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 10.432 3.915 6.431) 12.865 0.905 ( 13.817 2.133 0.367) 13.985 1.008 ( 8.103 1.561 -6.326) 10.398 1.045 ( 11.577 4.750 -4.250) 13.215 1.226 ( -5.037 -5.313 0.233) 7.324 1.268 ( -3.382 -7.344 -0.372) 8.094 1.319 ( -3.490 1.958 0.374) 4.019 1.425 ( 1.693 3.545 1.089) 4.076 1.534 ( -1.162 -3.850 0.914) 4.124 1.552 ( 4.082 0.939 3.173) 5.255 1.607 ( -1.439 2.193 0.899) 2.773 1.648 ( -1.028 4.237 -0.703) 4.416 1.671 ( -1.609 -2.641 1.942) 3.651 1.719 ( -0.806 -2.315 2.414) 3.440 1.753 ( -3.704 3.815 0.238) 5.323 1.793 ( -0.666 -1.565 -6.181) 6.411 1.894 ( -1.478 -1.464 2.317) 3.114 1.927 ( -0.634 0.463 1.449) 1.648 1.969 ( 1.803 -3.403 -0.390) 3.870 2.001 ( 4.446 -0.454 0.938) 4.567 2.081 ( -0.847 1.927 -0.143) 2.109 2.097 ( -1.451 -0.059 2.212) 2.646 2.139 ( 3.183 -0.088 -3.564) 4.779 2.161 ( 0.786 -0.473 -3.853) 3.961 2.279 ( -3.154 -0.356 -0.468) 3.208 2.372 ( -0.890 2.342 -0.038) 2.505 2.390 ( -1.827 0.051 2.260) 2.906 2.407 ( -5.276 2.392 -0.038) 5.793 2.632 ( -4.123 -2.173 3.424) 5.783 2.674 ( -4.778 -1.984 -2.992) 5.976 2.787 ( -5.768 -3.381 4.880) 8.278 2.866 ( 0.925 0.281 -2.420) 2.606 2.874 ( -7.732 4.587 1.004) 9.046 2.975 ( 0.535 5.460 -4.258) 6.945 3.029 ( 4.600 1.464 -0.757) 4.886 3.055 ( -2.115 2.499 0.613) 3.331 3.152 ( 6.294 -1.509 0.923) 6.537 3.190 ( 3.733 -1.546 0.255) 4.049 3.227 ( -2.215 0.804 -0.512) 2.411 3.267 ( -1.599 1.569 -3.951) 4.542 3.433 ( 3.331 -2.317 1.773) 4.428 3.493 ( 3.483 -3.003 -0.420) 4.618 3.570 ( 1.339 -7.799 1.972) 8.156 3.611 ( 4.114 0.453 -1.450) 4.385 3.650 ( 2.799 -0.105 0.772) 2.906 3.719 ( 1.945 0.510 3.031) 3.637 3.736 ( -3.591 1.737 0.144) 3.992 3.802 ( 4.158 -0.732 -0.371) 4.238 3.844 ( 2.894 2.316 -4.012) 5.462 3.884 ( -0.671 1.090 0.957) 1.598 3.914 ( -1.220 -1.194 0.382) 1.749 3.966 ( -0.375 -1.901 2.457) 3.129 4.007 ( -3.887 2.045 0.434) 4.414 4.037 ( 2.449 0.052 -0.258) 2.463 4.074 ( -5.390 -2.398 0.989) 5.982 4.095 ( -1.465 1.405 -1.455) 2.497 4.140 ( -3.397 2.934 -0.254) 4.496 4.231 ( 0.736 3.421 -4.507) 5.706 4.357 ( -0.260 -0.077 4.262) 4.271 4.403 ( -0.253 -0.809 -2.135) 2.297 4.453 ( 3.602 0.714 -0.492) 3.705 4.470 ( 3.064 1.513 -2.632) 4.313 4.642 ( 1.107 -3.297 3.065) 4.636 4.727 ( 0.831 -0.487 -4.142) 4.252 4.757 ( -2.005 0.480 4.063) 4.556 4.831 ( -2.101 4.231 -0.457) 4.746 4.933 ( 2.552 -4.255 -1.652) 5.229 4.970 ( 2.502 -0.952 -0.854) 2.810 5.008 ( 3.221 1.086 0.880) 3.512 5.033 ( -0.715 -0.218 -1.808) 1.956 5.133 ( 2.252 -5.368 0.263) 5.827 5.237 ( 2.141 1.705 2.743) 3.875 5.257 ( 2.746 1.449 -0.995) 3.260 5.283 ( 4.400 3.476 0.322) 5.617 5.302 ( -0.118 0.163 -0.762) 0.788 5.314 ( 0.739 1.469 -1.980) 2.574 5.424 ( 0.396 0.469 4.126) 4.172 5.464 ( -0.786 1.057 -2.909) 3.193 5.534 ( -0.594 -0.154 2.663) 2.733 5.553 ( -2.078 -4.403 -0.080) 4.869 5.583 ( 0.553 -0.849 1.558) 1.859 5.596 ( -1.534 -1.298 -1.243) 2.363 5.610 ( -2.177 0.357 0.559) 2.276 5.650 ( -1.900 -1.148 -1.333) 2.589 5.683 ( 1.348 0.391 -0.389) 1.457 5.705 ( -1.658 2.576 -0.106) 3.065 5.776 ( -0.836 0.975 -1.584) 2.039 5.804 ( -0.408 2.512 -0.580) 2.610 5.839 ( 0.495 -1.075 -0.497) 1.283 5.848 ( 0.645 -0.533 -0.508) 0.979 5.936 ( 0.145 -1.471 0.978) 1.772 5.961 ( 0.887 0.774 0.776) 1.410 6.091 ( -0.900 1.974 0.916) 2.355 6.125 ( -2.376 6.268 0.700) 6.739 6.446 ( 0.896 -1.139 5.529) 5.716 6.532 ( 1.110 -2.882 -5.222) 6.067 6.762 ( -2.793 -10.316 -0.068) 10.688 6.953 ( -1.341 5.621 0.092) 5.779 7.068 ( 0.075 -0.166 0.933) 0.951 7.077 ( -0.063 0.067 -0.276) 0.291 7.108 ( -0.773 -0.519 1.652) 1.897 7.193 ( -1.601 -1.289 -1.249) 2.405 ======================= Grid point 50 (22/34) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -7.457 -10.102 2.218) 12.751 1.012 ( 2.223 -4.872 1.086) 5.464 1.088 ( -2.693 -3.988 0.124) 4.814 1.123 ( 2.824 -0.976 4.618) 5.500 1.220 ( 4.646 2.722 -4.643) 7.110 1.238 ( -1.665 -0.964 -1.952) 2.741 1.302 ( 6.745 1.285 -2.950) 7.474 1.458 ( -2.414 -5.115 -2.541) 6.201 1.512 ( 1.918 2.964 0.134) 3.533 1.536 ( -2.259 -5.924 -0.259) 6.346 1.578 ( -0.937 0.826 4.569) 4.737 1.616 ( -4.836 -1.004 -0.724) 4.992 1.642 ( -0.903 3.966 -2.334) 4.690 1.686 ( -4.401 3.777 2.818) 6.448 1.715 ( 1.953 2.757 -0.540) 3.422 1.791 ( -3.158 0.053 -3.071) 4.406 1.837 ( -1.211 -5.382 -1.725) 5.780 1.879 ( -1.637 -2.265 -1.482) 3.163 1.951 ( -1.689 2.671 3.339) 4.597 2.013 ( -3.383 -0.629 2.788) 4.429 2.032 ( -0.494 0.377 -0.049) 0.623 2.095 ( 0.205 3.528 4.013) 5.347 2.198 ( -7.223 -2.134 0.114) 7.532 2.226 ( 2.068 0.950 1.048) 2.505 2.232 ( -1.038 4.575 0.113) 4.692 2.336 ( 0.205 2.595 -2.035) 3.305 2.358 ( -1.260 6.432 0.609) 6.582 2.398 ( -5.007 1.107 -3.072) 5.978 2.501 ( -4.933 -2.084 4.574) 7.043 2.607 ( -3.162 -2.027 -3.046) 4.836 2.720 ( 1.406 4.823 4.163) 6.524 2.841 ( -1.739 2.503 -2.008) 3.650 2.936 ( 2.244 3.135 -1.347) 4.084 3.016 ( -1.507 -1.246 3.698) 4.183 3.085 ( -2.233 1.273 1.368) 2.912 3.127 ( 0.690 1.862 -2.536) 3.221 3.173 ( 4.054 4.911 -1.862) 6.634 3.202 ( 0.910 0.508 0.180) 1.058 3.250 ( 1.629 0.470 -3.671) 4.043 3.302 ( 4.109 -7.418 -0.751) 8.513 3.415 ( 0.328 -2.810 0.516) 2.876 3.478 ( 4.760 -4.608 1.722) 6.846 3.510 ( 2.232 -4.764 -0.563) 5.291 3.608 ( -5.829 -4.816 -2.412) 7.937 3.676 ( 1.128 -0.474 -0.687) 1.403 3.682 ( -0.195 -2.375 -2.741) 3.633 3.797 ( -3.444 -1.555 1.868) 4.216 3.844 ( 0.296 1.041 1.353) 1.733 3.855 ( 2.337 1.805 1.083) 3.145 3.895 ( 2.858 0.721 1.303) 3.223 3.908 ( -0.188 1.455 -0.079) 1.469 3.967 ( 5.317 2.074 0.588) 5.738 3.977 ( -0.167 -0.708 -0.097) 0.734 4.018 ( 0.455 1.586 -1.179) 2.028 4.070 ( 3.315 -1.031 1.207) 3.676 4.150 ( 2.400 3.777 2.662) 5.207 4.178 ( 1.857 0.776 -2.256) 3.023 4.311 ( -0.035 2.171 -3.545) 4.157 4.336 ( -1.491 4.247 5.560) 7.154 4.413 ( 2.247 -2.554 -0.243) 3.411 4.488 ( -0.140 2.822 -0.407) 2.854 4.541 ( 3.527 -3.273 -2.373) 5.365 4.661 ( 4.260 -3.019 0.160) 5.223 4.681 ( -3.326 -0.637 4.284) 5.461 4.761 ( 1.820 -1.930 -4.278) 5.034 4.850 ( -1.269 3.766 -0.534) 4.009 4.924 ( -0.643 -2.695 -3.756) 4.668 4.948 ( -1.474 -0.816 -0.147) 1.691 5.013 ( 1.850 -2.293 -1.442) 3.280 5.068 ( 3.249 -4.545 2.132) 5.980 5.117 ( -0.019 1.482 -1.152) 1.877 5.257 ( -1.415 0.110 1.200) 1.859 5.275 ( 0.300 -3.194 1.197) 3.425 5.282 ( 0.068 -1.604 -0.339) 1.641 5.343 ( -1.248 1.208 -0.588) 1.834 5.381 ( 0.753 -1.084 2.772) 3.070 5.421 ( 0.141 -1.091 1.395) 1.777 5.463 ( 0.264 0.763 -1.131) 1.390 5.484 ( -2.248 0.623 -0.975) 2.529 5.521 ( 0.821 2.067 0.715) 2.336 5.560 ( -1.022 1.431 -0.020) 1.758 5.589 ( -3.262 -0.966 -2.749) 4.373 5.594 ( -1.031 1.177 -1.056) 1.888 5.608 ( 3.173 -0.801 1.362) 3.544 5.724 ( -0.309 2.823 0.128) 2.842 5.737 ( 3.522 -0.700 1.409) 3.858 5.813 ( 1.240 3.030 -1.545) 3.620 5.828 ( 0.349 -1.641 -0.838) 1.875 5.842 ( 1.833 0.979 -1.468) 2.544 5.860 ( 1.255 -0.513 -0.463) 1.433 5.919 ( 0.774 -1.564 0.505) 1.817 5.972 ( 0.417 -0.213 1.239) 1.324 6.086 ( -1.789 2.236 2.559) 3.840 6.174 ( -1.294 7.654 0.752) 7.799 6.422 ( -0.309 1.288 5.388) 5.549 6.525 ( 0.275 -8.637 -1.420) 8.757 6.595 ( -3.408 -3.877 -2.918) 5.930 6.950 ( -6.020 4.543 0.815) 7.586 7.039 ( -1.393 -0.626 -0.498) 1.606 7.086 ( 1.199 -0.341 0.115) 1.252 7.099 ( -0.420 0.298 0.225) 0.562 7.154 ( -1.808 -0.987 -1.126) 2.347 ======================= Grid point 51 (23/34) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -6.251 -13.667 -2.593) 15.251 0.801 ( -10.428 -12.131 -8.238) 17.993 0.970 ( -1.937 -7.650 7.455) 10.856 1.085 ( -3.047 -6.172 9.635) 11.841 1.215 ( 0.820 -5.694 -3.615) 6.795 1.250 ( -1.935 -9.828 -4.319) 10.908 1.315 ( -1.785 -3.886 -3.644) 5.618 1.373 ( -0.638 -1.820 -3.127) 3.674 1.451 ( -1.439 -4.840 -3.054) 5.901 1.540 ( 2.604 -0.697 -1.127) 2.922 1.582 ( -1.375 1.472 0.506) 2.077 1.621 ( -3.433 5.100 -0.968) 6.224 1.664 ( -1.386 2.410 -0.478) 2.821 1.703 ( -1.783 2.067 0.502) 2.776 1.718 ( -0.124 -0.986 -0.577) 1.149 1.781 ( 2.314 4.657 1.716) 5.476 1.859 ( 3.654 2.091 1.973) 4.649 1.894 ( 1.274 5.600 -1.414) 5.914 1.915 ( -2.876 2.593 2.422) 4.567 1.949 ( -1.688 -1.097 1.407) 2.456 2.042 ( -1.115 3.228 0.883) 3.527 2.061 ( -0.882 -0.744 0.155) 1.165 2.125 ( -1.147 1.752 2.807) 3.502 2.225 ( -0.669 0.562 4.569) 4.652 2.248 ( -2.979 3.467 4.526) 6.433 2.328 ( -7.420 4.566 -4.773) 9.934 2.339 ( -1.816 -0.143 3.701) 4.125 2.421 ( -2.622 4.612 -0.987) 5.396 2.465 ( 3.911 3.111 -2.339) 5.518 2.592 ( -0.287 1.062 -5.887) 5.989 2.777 ( -2.468 5.884 7.098) 9.545 2.872 ( -1.166 6.910 3.994) 8.066 2.947 ( -0.122 -3.814 -1.638) 4.153 3.002 ( 2.903 -1.913 -2.334) 4.187 3.072 ( 3.359 -2.659 -2.296) 4.860 3.138 ( -0.623 -2.079 -0.372) 2.202 3.201 ( -0.171 2.816 -1.195) 3.064 3.238 ( -1.824 0.049 -1.973) 2.688 3.274 ( 3.102 -3.380 1.561) 4.846 3.348 ( -3.262 -6.735 -2.667) 7.945 3.396 ( 2.488 2.422 0.677) 3.538 3.465 ( 2.454 0.275 -0.532) 2.526 3.529 ( 3.255 0.897 -0.152) 3.380 3.539 ( 1.969 -5.797 2.477) 6.604 3.633 ( -2.376 0.264 -1.935) 3.075 3.696 ( -3.916 -1.045 -1.558) 4.342 3.733 ( -0.355 -0.258 0.372) 0.575 3.800 ( 4.037 -0.631 -3.956) 5.687 3.878 ( -0.584 -2.787 4.117) 5.006 3.911 ( 3.450 -3.492 -0.562) 4.941 3.970 ( 2.904 1.747 -0.608) 3.443 4.014 ( 0.383 -1.579 -1.848) 2.460 4.059 ( -0.252 -2.881 -0.305) 2.908 4.075 ( 2.986 2.034 1.020) 3.754 4.098 ( 1.591 1.568 0.239) 2.247 4.180 ( -1.821 0.201 2.889) 3.421 4.252 ( 4.773 2.803 0.020) 5.535 4.294 ( 2.449 -2.223 5.600) 6.504 4.375 ( 2.979 7.032 4.153) 8.693 4.422 ( -0.395 0.047 -1.724) 1.769 4.525 ( -0.055 -1.039 -1.341) 1.697 4.578 ( 0.123 2.712 0.275) 2.729 4.583 ( -0.690 0.669 -0.656) 1.164 4.681 ( 1.035 -4.084 -0.774) 4.283 4.781 ( 0.605 -1.906 -3.363) 3.912 4.840 ( -2.947 0.340 -2.302) 3.755 4.934 ( -0.641 0.311 -1.994) 2.117 4.967 ( 3.521 -0.376 -1.917) 4.027 5.034 ( 3.102 -0.228 -0.390) 3.135 5.053 ( 2.180 -3.316 -0.523) 4.003 5.106 ( -2.915 -0.522 2.748) 4.040 5.204 ( -2.895 -2.163 -0.896) 3.723 5.230 ( -0.579 -3.293 -1.633) 3.721 5.249 ( -3.732 -4.928 0.255) 6.187 5.297 ( 2.849 -1.357 2.755) 4.189 5.309 ( -1.222 0.306 3.307) 3.539 5.400 ( -2.499 -0.271 1.861) 3.127 5.460 ( -2.767 0.428 -3.167) 4.227 5.478 ( -1.783 -0.444 -0.738) 1.980 5.494 ( -4.983 -0.932 -2.891) 5.836 5.578 ( 1.474 2.429 -1.104) 3.048 5.590 ( -0.019 1.817 1.772) 2.538 5.638 ( 3.736 1.698 -0.663) 4.157 5.681 ( 1.374 2.287 -1.688) 3.157 5.752 ( 1.428 0.367 -1.170) 1.882 5.787 ( 3.699 -0.048 3.024) 4.777 5.830 ( 2.745 -0.981 0.464) 2.951 5.859 ( 0.413 -0.915 0.561) 1.150 5.879 ( 0.576 1.427 -1.634) 2.245 5.885 ( 1.638 0.425 0.133) 1.697 5.926 ( 1.656 -1.754 -0.341) 2.436 5.967 ( 1.868 -2.160 -0.046) 2.856 6.052 ( -1.428 -0.169 3.371) 3.665 6.239 ( 0.141 4.773 0.581) 4.810 6.309 ( -8.861 -4.282 2.299) 10.107 6.425 ( -0.776 -0.060 3.861) 3.938 6.629 ( 1.578 2.321 -5.171) 5.883 6.870 ( -5.807 2.098 3.439) 7.068 7.034 ( -0.554 0.747 -2.712) 2.867 7.080 ( -0.696 -0.866 0.270) 1.143 7.109 ( 0.905 0.406 -0.772) 1.257 7.137 ( -1.060 1.595 -0.655) 2.025 ======================= Grid point 52 (24/34) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 5.436 -12.581 -10.592) 17.321 0.576 ( -3.671 -10.400 -13.480) 17.417 0.788 ( -1.407 -9.939 10.459) 14.497 0.891 ( -0.733 -6.234 12.793) 14.250 1.051 ( 0.915 -19.298 -20.073) 27.860 1.207 ( 0.667 -9.347 -7.237) 11.840 1.308 ( -0.803 0.434 0.716) 1.160 1.339 ( -0.075 -1.011 0.521) 1.139 1.370 ( 0.210 -5.025 3.172) 5.946 1.536 ( 0.339 -2.408 13.231) 13.452 1.602 ( 0.337 2.256 -3.399) 4.093 1.622 ( 0.726 0.570 -2.408) 2.579 1.647 ( -0.019 2.023 0.688) 2.137 1.694 ( -0.506 1.267 2.474) 2.825 1.742 ( -0.032 0.853 -1.479) 1.708 1.823 ( 0.275 -1.673 7.069) 7.269 1.881 ( -1.137 3.327 -0.404) 3.539 1.939 ( 0.192 3.133 1.836) 3.636 1.971 ( -0.298 4.922 -1.174) 5.069 1.985 ( 1.085 4.746 -0.191) 4.873 2.021 ( -0.427 -3.402 -3.397) 4.826 2.072 ( 0.683 -1.708 1.213) 2.204 2.130 ( -0.735 3.925 2.764) 4.857 2.178 ( -0.650 0.350 7.268) 7.306 2.279 ( 2.199 7.035 -2.212) 7.695 2.302 ( -2.085 6.810 -5.692) 9.117 2.361 ( 0.093 3.511 -0.976) 3.645 2.485 ( 0.046 7.914 2.063) 8.179 2.544 ( 0.160 0.258 -3.061) 3.076 2.652 ( -0.092 0.573 -11.841) 11.855 2.739 ( -0.071 5.347 13.153) 14.199 2.896 ( -0.214 4.349 8.063) 9.164 2.914 ( -0.086 -6.557 -7.042) 9.622 2.991 ( 0.026 -4.134 0.717) 4.196 3.100 ( -0.183 -1.650 -3.421) 3.802 3.174 ( -3.095 -2.678 -5.539) 6.887 3.178 ( 3.164 -0.676 2.196) 3.911 3.224 ( 0.231 0.072 -2.618) 2.629 3.246 ( -0.025 0.625 -2.207) 2.294 3.334 ( 0.499 -1.767 5.106) 5.426 3.353 ( -0.481 -0.667 2.656) 2.781 3.402 ( 0.059 -6.497 7.134) 9.649 3.553 ( 0.632 -2.974 -1.923) 3.598 3.586 ( -0.273 -1.352 0.415) 1.440 3.641 ( 0.014 3.970 -3.292) 5.157 3.687 ( 0.104 3.957 -0.262) 3.967 3.761 ( -0.055 0.158 -0.416) 0.448 3.800 ( 0.061 -3.771 2.081) 4.308 3.871 ( 0.119 -1.510 -6.537) 6.710 3.949 ( 0.769 -1.986 -5.220) 5.638 3.960 ( -0.486 -2.846 2.179) 3.618 3.981 ( -0.380 -7.594 0.652) 7.631 4.005 ( -0.119 -1.497 4.258) 4.515 4.063 ( 0.108 -0.345 2.646) 2.670 4.088 ( 0.750 -1.826 1.171) 2.295 4.121 ( -0.489 1.101 1.110) 1.638 4.300 ( -0.524 0.708 -1.593) 1.820 4.394 ( 3.049 1.660 3.519) 4.943 4.405 ( -3.124 2.893 -2.037) 4.719 4.479 ( 0.257 4.352 5.022) 6.650 4.542 ( -0.441 -0.423 -1.920) 2.015 4.553 ( 0.656 -3.075 -0.594) 3.200 4.646 ( -0.411 7.101 -2.651) 7.591 4.690 ( 0.706 5.291 0.471) 5.359 4.815 ( -0.007 2.097 -2.176) 3.022 4.822 ( -0.653 3.098 -3.208) 4.508 4.927 ( -0.639 -0.960 -1.824) 2.159 5.014 ( -1.003 -1.889 1.446) 2.582 5.022 ( 0.784 -2.882 -1.177) 3.211 5.061 ( 0.794 -0.057 4.659) 4.727 5.093 ( -0.034 -5.161 -0.847) 5.230 5.109 ( 0.507 -3.507 0.853) 3.644 5.140 ( -0.569 -2.770 -5.664) 6.331 5.226 ( 0.098 -1.754 -4.406) 4.743 5.290 ( 0.287 -3.494 0.768) 3.589 5.311 ( -0.272 -1.141 6.642) 6.745 5.359 ( 1.124 0.797 0.590) 1.499 5.392 ( -0.943 0.716 3.734) 3.918 5.458 ( 0.484 0.331 -4.031) 4.073 5.493 ( 0.130 0.600 -2.083) 2.171 5.578 ( -0.354 -1.218 -0.249) 1.293 5.604 ( -0.180 -0.322 2.360) 2.388 5.712 ( 0.092 2.320 -1.273) 2.648 5.725 ( -0.005 3.083 -0.392) 3.108 5.779 ( -0.014 -1.575 -0.558) 1.671 5.794 ( 0.135 0.469 -0.174) 0.518 5.840 ( 0.033 -0.342 -0.826) 0.895 5.871 ( -0.193 -0.307 0.829) 0.905 5.895 ( -0.729 -0.261 -1.740) 1.905 5.903 ( 0.433 -0.345 -0.430) 0.701 5.929 ( 0.064 -0.040 0.539) 0.544 5.966 ( 0.291 -1.618 2.257) 2.793 6.031 ( 0.813 -4.130 -2.151) 4.727 6.117 ( -0.817 -2.666 3.618) 4.568 6.296 ( 0.150 1.142 -2.049) 2.351 6.389 ( -0.256 2.169 6.329) 6.695 6.715 ( -0.061 3.791 -5.120) 6.371 6.806 ( -0.118 1.274 3.781) 3.992 7.058 ( 0.333 1.427 -0.946) 1.744 7.061 ( -0.177 -0.660 -0.118) 0.693 7.145 ( 0.438 2.497 -1.814) 3.117 7.155 ( -0.556 2.810 -0.293) 2.880 ======================= Grid point 56 (25/34) ======================= q-point: ( 0.33 0.33 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 11.203 -0.000 4.898) 12.227 1.093 ( 7.051 -0.000 0.770) 7.093 1.124 ( 0.166 -0.000 4.063) 4.066 1.169 ( 3.313 -0.000 -5.445) 6.374 1.186 ( -1.419 0.000 -3.732) 3.993 1.229 ( -2.811 0.000 -2.633) 3.851 1.377 ( 3.487 -0.000 -1.822) 3.934 1.379 ( 3.366 -0.000 -1.228) 3.583 1.513 ( -4.591 0.000 3.475) 5.758 1.519 ( -3.599 0.000 1.754) 4.003 1.560 ( 0.120 -0.000 0.390) 0.408 1.604 ( -2.858 0.000 -1.043) 3.042 1.617 ( -5.987 0.000 3.882) 7.135 1.685 ( 0.212 -0.000 -0.582) 0.619 1.735 ( 0.939 -0.000 -0.062) 0.941 1.812 ( -3.149 0.000 -6.832) 7.523 1.889 ( -1.280 0.000 2.733) 3.018 1.950 ( 2.837 -0.000 0.479) 2.877 1.957 ( -5.660 0.000 -1.926) 5.979 1.979 ( -6.934 0.000 2.504) 7.372 1.998 ( -1.811 0.000 2.615) 3.181 2.084 ( 0.325 -0.000 -0.229) 0.397 2.155 ( -5.660 0.000 0.900) 5.731 2.177 ( 1.140 -0.000 -1.780) 2.114 2.216 ( -0.066 0.000 -1.355) 1.357 2.280 ( -2.007 0.000 -3.800) 4.297 2.325 ( -7.241 0.000 2.396) 7.627 2.370 ( -6.610 0.000 -2.543) 7.082 2.551 ( -2.552 0.000 7.337) 7.769 2.598 ( -2.268 0.000 2.497) 3.373 2.670 ( -4.550 0.000 5.109) 6.842 2.804 ( -1.708 0.000 -6.086) 6.321 2.884 ( 4.882 -0.000 4.160) 6.414 3.032 ( 5.109 -0.000 -5.960) 7.850 3.067 ( 4.243 -0.000 -1.311) 4.441 3.075 ( 2.061 -0.000 -1.644) 2.636 3.097 ( -6.417 0.000 4.924) 8.088 3.244 ( -1.244 0.000 -4.723) 4.884 3.282 ( 1.546 -0.000 0.434) 1.606 3.320 ( 7.788 -0.000 -1.344) 7.903 3.556 ( 6.425 -0.000 -1.091) 6.517 3.561 ( 3.563 -0.000 -2.023) 4.097 3.572 ( -5.804 0.000 1.880) 6.101 3.634 ( -1.906 0.000 -3.007) 3.560 3.660 ( -0.353 0.000 1.396) 1.440 3.701 ( -0.182 0.000 -0.440) 0.476 3.779 ( 4.569 -0.000 5.597) 7.225 3.846 ( -3.784 0.000 0.774) 3.863 3.846 ( 0.133 -0.000 2.975) 2.978 3.884 ( 0.206 -0.000 -2.869) 2.876 3.891 ( -1.359 0.000 -1.935) 2.365 3.950 ( 6.614 -0.000 -3.283) 7.384 3.966 ( 2.348 -0.000 2.368) 3.335 4.020 ( -2.106 0.000 -0.394) 2.142 4.080 ( 2.511 -0.000 4.240) 4.928 4.094 ( -0.092 0.000 1.463) 1.466 4.186 ( -0.166 0.000 -4.581) 4.584 4.187 ( 4.911 -0.000 -4.067) 6.376 4.352 ( 2.065 -0.000 4.033) 4.531 4.451 ( -0.180 0.000 -4.342) 4.346 4.473 ( 1.329 -0.000 4.599) 4.788 4.569 ( 6.436 -0.000 -3.026) 7.112 4.675 ( 3.049 -0.000 1.572) 3.431 4.677 ( -6.221 0.000 1.894) 6.503 4.737 ( 1.355 -0.000 3.126) 3.407 4.844 ( 3.484 -0.000 -6.183) 7.097 5.008 ( -1.299 0.000 0.763) 1.507 5.014 ( -3.301 0.000 -3.150) 4.563 5.022 ( 1.089 -0.000 -1.378) 1.756 5.039 ( 0.120 -0.000 -5.636) 5.637 5.205 ( 0.725 -0.000 2.808) 2.900 5.219 ( 1.884 -0.000 0.965) 2.117 5.290 ( 3.170 -0.000 3.521) 4.737 5.316 ( 0.289 -0.000 -0.271) 0.396 5.327 ( 3.917 -0.000 0.548) 3.955 5.351 ( 4.443 -0.000 -0.330) 4.455 5.407 ( 0.867 -0.000 2.073) 2.247 5.455 ( -0.762 0.000 -1.276) 1.486 5.490 ( -7.444 0.000 5.276) 9.124 5.518 ( -1.103 0.000 0.190) 1.119 5.563 ( -0.483 0.000 0.357) 0.601 5.575 ( -0.650 0.000 -1.799) 1.912 5.609 ( -1.664 0.000 -2.519) 3.019 5.629 ( 1.206 -0.000 0.491) 1.302 5.690 ( -4.143 0.000 -4.741) 6.296 5.721 ( 2.222 -0.000 -1.448) 2.652 5.755 ( 0.643 -0.000 2.034) 2.133 5.815 ( 3.073 -0.000 -3.355) 4.549 5.863 ( 0.485 -0.000 0.099) 0.495 5.873 ( 1.634 -0.000 -0.331) 1.667 5.952 ( 1.483 -0.000 1.371) 2.019 5.963 ( 1.385 -0.000 0.998) 1.707 6.036 ( -1.472 0.000 3.698) 3.980 6.083 ( 1.388 -0.000 -0.144) 1.395 6.415 ( -1.218 0.000 6.864) 6.972 6.584 ( 0.468 -0.000 -4.724) 4.747 6.760 ( -8.192 0.000 4.861) 9.525 6.828 ( -4.526 0.000 -3.946) 6.005 7.059 ( -1.078 0.000 1.114) 1.550 7.084 ( -0.197 0.000 -1.135) 1.152 7.097 ( 0.688 -0.000 1.063) 1.266 7.172 ( -2.457 0.000 -1.383) 2.819 ======================= Grid point 57 (26/34) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( -3.449 -11.635 -0.331) 12.140 1.052 ( -7.840 -9.048 -5.316) 13.099 1.118 ( 0.616 -2.981 4.305) 5.272 1.164 ( 5.173 1.309 0.894) 5.410 1.236 ( -0.995 -1.366 5.247) 5.513 1.268 ( 1.568 2.209 -1.259) 2.987 1.418 ( -0.139 -1.418 -2.476) 2.857 1.452 ( -1.284 1.565 1.972) 2.826 1.482 ( 0.328 1.336 1.230) 1.845 1.504 ( 1.495 3.427 -1.310) 3.962 1.533 ( 0.350 -0.611 -1.280) 1.461 1.601 ( 3.659 2.709 -2.189) 5.052 1.618 ( 1.355 3.143 0.009) 3.423 1.678 ( -1.429 -3.714 -4.061) 5.686 1.718 ( -3.675 3.404 -1.722) 5.297 1.739 ( -1.596 -3.044 -1.430) 3.722 1.822 ( -5.930 -0.561 -1.949) 6.267 1.878 ( -4.193 0.029 -0.566) 4.231 1.898 ( -1.452 -0.442 1.288) 1.990 1.926 ( -2.170 -1.975 2.867) 4.102 1.995 ( 2.651 -2.170 -1.547) 3.759 2.049 ( -5.768 3.084 -2.196) 6.900 2.115 ( -3.123 1.395 1.534) 3.748 2.151 ( 0.218 -0.484 3.372) 3.414 2.219 ( -0.563 -0.550 1.037) 1.302 2.242 ( -7.894 1.573 -3.882) 8.937 2.289 ( -1.843 4.870 -0.214) 5.212 2.314 ( 0.057 7.219 -2.159) 7.535 2.471 ( 0.460 -3.516 7.296) 8.112 2.584 ( 0.051 -0.627 5.360) 5.397 2.620 ( -0.716 6.076 5.010) 7.908 2.764 ( -7.201 2.126 -0.145) 7.509 2.991 ( 8.236 0.858 2.517) 8.654 3.022 ( 2.180 -0.971 -0.660) 2.476 3.111 ( 4.550 -3.164 -0.420) 5.558 3.138 ( 3.082 1.219 -0.439) 3.343 3.189 ( -2.250 1.595 -4.925) 5.645 3.228 ( 2.070 2.093 -2.639) 3.953 3.310 ( 3.578 -1.444 -1.500) 4.140 3.377 ( -8.138 -3.837 3.307) 9.585 3.416 ( 1.184 1.890 0.172) 2.237 3.540 ( -6.078 -0.502 -1.730) 6.339 3.569 ( -1.446 -6.318 -2.824) 7.070 3.633 ( 2.361 -3.409 -0.880) 4.239 3.679 ( 1.867 0.984 -3.253) 3.878 3.719 ( -0.420 -4.476 -0.852) 4.576 3.786 ( -3.650 -2.182 0.019) 4.253 3.805 ( 2.194 -0.174 -0.468) 2.250 3.857 ( 0.467 4.367 -0.265) 4.399 3.910 ( 3.947 2.028 0.225) 4.444 3.933 ( 0.082 1.749 -0.931) 1.983 3.984 ( 2.207 2.232 0.829) 3.247 4.020 ( 7.271 -3.478 -1.032) 8.125 4.099 ( 1.509 3.163 0.359) 3.523 4.126 ( 3.182 2.411 -0.332) 4.006 4.149 ( 6.081 -2.105 4.981) 8.137 4.216 ( 0.709 4.346 0.658) 4.452 4.263 ( 2.537 0.738 -0.100) 2.644 4.346 ( -0.454 -4.766 -0.677) 4.835 4.433 ( -1.237 -0.087 3.367) 3.588 4.464 ( 0.037 0.765 -1.097) 1.337 4.555 ( -6.926 1.716 3.295) 7.860 4.652 ( 3.327 -3.489 -2.382) 5.378 4.732 ( 2.403 -3.280 3.479) 5.351 4.795 ( 4.534 5.544 -0.492) 7.178 4.889 ( -1.808 -4.439 -3.359) 5.853 4.928 ( 0.661 1.751 -2.637) 3.234 5.003 ( -3.109 -1.707 -5.194) 6.290 5.026 ( -1.967 0.544 -1.654) 2.627 5.064 ( -1.535 0.635 -5.556) 5.799 5.152 ( 1.378 -4.974 2.756) 5.850 5.247 ( 0.300 -3.000 2.962) 4.226 5.293 ( -0.312 -0.058 4.183) 4.195 5.312 ( -0.652 -0.530 0.128) 0.850 5.323 ( -1.018 -0.481 2.396) 2.648 5.372 ( 1.921 -2.168 2.565) 3.869 5.398 ( -1.849 -0.627 1.813) 2.664 5.451 ( 0.059 1.645 -0.589) 1.748 5.470 ( 0.444 0.721 -1.290) 1.543 5.489 ( -0.113 0.893 -0.063) 0.902 5.546 ( -5.248 -2.694 -2.399) 6.368 5.571 ( 2.430 0.124 -1.457) 2.836 5.609 ( -0.717 2.251 -1.000) 2.566 5.658 ( -0.580 -2.292 -4.354) 4.954 5.687 ( 2.890 5.314 -1.860) 6.329 5.755 ( -0.256 5.293 -2.503) 5.860 5.816 ( 4.433 0.401 2.516) 5.113 5.854 ( 0.701 -1.222 -0.200) 1.423 5.875 ( 1.194 0.095 -0.223) 1.218 5.891 ( 0.666 -0.115 0.503) 0.842 5.969 ( 1.145 -1.734 0.393) 2.115 6.004 ( 3.213 -0.579 -1.067) 3.434 6.020 ( 2.290 1.448 5.682) 6.295 6.149 ( 4.828 2.156 0.123) 5.289 6.318 ( -5.877 -0.045 7.291) 9.365 6.525 ( -11.126 -3.535 3.014) 12.057 6.629 ( 2.890 -1.570 -2.910) 4.391 6.798 ( -4.824 3.138 -1.151) 5.869 7.039 ( 0.076 -0.724 -0.705) 1.013 7.084 ( -0.954 0.506 -0.700) 1.287 7.105 ( 0.734 -0.193 0.207) 0.787 7.137 ( -1.811 -0.563 -0.713) 2.026 ======================= Grid point 58 (27/34) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 2.096 -11.980 -7.427) 14.250 0.857 ( -1.809 -12.375 -6.340) 14.022 1.019 ( -3.354 -8.897 6.465) 11.498 1.068 ( 3.019 -8.059 9.413) 12.754 1.279 ( -0.354 3.810 -0.558) 3.867 1.297 ( -0.294 0.778 0.660) 1.062 1.398 ( -0.119 -4.756 -2.126) 5.211 1.428 ( 1.098 -1.500 -0.270) 1.879 1.525 ( 2.068 2.219 -1.128) 3.236 1.529 ( -0.977 -6.795 -5.755) 8.958 1.546 ( -0.242 0.912 -0.166) 0.958 1.608 ( 0.998 -0.439 -1.014) 1.489 1.649 ( -0.128 -6.119 -3.499) 7.050 1.669 ( -1.048 -0.806 -0.856) 1.575 1.709 ( -1.290 3.772 0.366) 4.003 1.788 ( 3.517 5.740 -1.607) 6.921 1.791 ( -3.581 4.053 -2.831) 6.104 1.826 ( 1.010 -0.036 3.559) 3.700 1.893 ( -1.263 2.832 1.577) 3.479 1.909 ( 1.767 4.444 4.867) 6.824 2.022 ( -0.605 -1.019 -2.348) 2.630 2.067 ( 0.480 0.043 2.048) 2.104 2.095 ( -0.241 5.594 -3.834) 6.787 2.151 ( -0.232 -1.410 -0.454) 1.499 2.161 ( -0.098 4.106 -0.767) 4.178 2.208 ( -0.179 0.007 4.575) 4.578 2.322 ( -1.441 4.560 -2.324) 5.317 2.374 ( 1.557 -4.267 6.060) 7.573 2.448 ( -0.080 8.540 -1.906) 8.751 2.606 ( -2.332 5.707 10.469) 12.149 2.623 ( 2.150 1.530 -3.138) 4.100 2.727 ( -0.065 6.709 4.442) 8.047 3.039 ( -0.155 -4.574 -4.599) 6.488 3.111 ( -2.470 -3.797 2.455) 5.152 3.119 ( 2.636 -0.620 -3.319) 4.283 3.162 ( -0.026 3.271 -0.913) 3.396 3.183 ( -1.870 -1.048 -0.333) 2.169 3.190 ( 1.686 0.047 0.403) 1.735 3.311 ( 0.158 -0.965 -3.557) 3.689 3.389 ( -0.743 0.557 2.850) 2.997 3.436 ( 0.806 -5.032 -2.336) 5.606 3.494 ( 0.943 4.442 1.243) 4.708 3.502 ( -0.817 1.447 -3.968) 4.302 3.604 ( 0.042 -7.366 4.468) 8.615 3.644 ( 1.884 -4.944 -0.915) 5.370 3.652 ( -1.822 -4.035 -0.281) 4.436 3.747 ( 0.043 1.412 -4.312) 4.537 3.880 ( -0.817 -0.493 3.865) 3.981 3.899 ( 0.607 1.057 -5.795) 5.922 3.943 ( 0.050 5.436 0.728) 5.485 4.008 ( 0.433 1.715 -2.595) 3.140 4.048 ( 0.020 0.711 -0.495) 0.866 4.076 ( 1.706 -3.077 -2.906) 4.563 4.093 ( -1.967 -5.368 0.410) 5.732 4.140 ( -0.447 -3.285 3.508) 4.827 4.147 ( 0.031 1.110 0.521) 1.227 4.246 ( 0.632 -1.611 3.729) 4.111 4.277 ( -0.048 6.664 4.825) 8.227 4.403 ( -1.277 0.912 0.733) 1.732 4.416 ( 0.831 1.358 1.949) 2.516 4.425 ( 0.034 3.590 -4.743) 5.948 4.513 ( 0.210 2.844 2.159) 3.577 4.635 ( -0.130 -3.499 -2.625) 4.376 4.698 ( 0.026 -1.469 2.730) 3.100 4.862 ( -0.539 -4.271 -2.656) 5.058 4.880 ( 0.554 -6.241 -0.589) 6.293 4.921 ( -0.682 2.090 -2.842) 3.593 4.997 ( 0.386 4.840 1.194) 5.000 5.042 ( -1.333 -1.336 -4.720) 5.083 5.050 ( 1.118 -0.289 -3.416) 3.606 5.130 ( 0.418 -0.262 1.582) 1.657 5.190 ( 0.053 -3.148 2.840) 4.240 5.260 ( 0.304 -3.973 0.192) 3.989 5.280 ( -0.241 -2.661 0.959) 2.838 5.319 ( 2.232 -0.132 0.744) 2.356 5.327 ( -2.195 0.006 2.014) 2.979 5.380 ( -0.858 -3.431 -0.125) 3.538 5.409 ( 0.783 -2.521 3.101) 4.072 5.460 ( 0.054 0.268 -2.418) 2.433 5.491 ( 0.149 0.371 -0.137) 0.422 5.555 ( 0.182 2.812 -3.450) 4.454 5.618 ( -0.859 -1.655 -0.639) 1.971 5.644 ( -0.136 3.401 -1.236) 3.622 5.650 ( 0.615 3.300 -1.302) 3.600 5.767 ( -0.025 1.616 -4.035) 4.347 5.821 ( 0.033 -1.374 1.141) 1.786 5.864 ( 0.183 4.291 -1.615) 4.589 5.866 ( -0.283 -0.712 0.871) 1.160 5.872 ( 0.308 -0.022 0.316) 0.442 5.900 ( -0.226 0.524 -0.002) 0.571 5.954 ( 0.310 -1.588 0.760) 1.787 6.000 ( 0.024 -0.841 2.780) 2.904 6.116 ( -7.071 -1.887 3.645) 8.176 6.120 ( 6.960 0.391 2.330) 7.350 6.274 ( -0.285 -0.045 -0.737) 0.791 6.342 ( 0.099 1.216 6.001) 6.124 6.675 ( 0.186 -0.606 -5.248) 5.286 6.767 ( -0.122 1.959 3.392) 3.918 7.048 ( 0.308 -0.476 -2.294) 2.363 7.076 ( -0.268 -0.133 0.510) 0.591 7.112 ( -0.255 0.485 -0.687) 0.878 7.120 ( 0.075 0.265 -0.069) 0.284 ======================= Grid point 59 (28/34) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 2.784 -10.756 -4.562) 12.011 0.834 ( 2.560 -9.846 3.436) 10.738 0.878 ( 7.702 -10.895 -6.258) 14.737 1.004 ( 6.068 -10.274 9.206) 15.071 1.214 ( -4.745 1.353 0.406) 4.951 1.307 ( 0.939 -1.073 -2.558) 2.928 1.386 ( 1.477 -2.929 -2.444) 4.090 1.420 ( 3.460 -8.395 -6.017) 10.893 1.462 ( 3.435 -7.667 3.848) 9.241 1.558 ( -3.972 0.907 -0.171) 4.078 1.603 ( 5.475 -4.154 -2.505) 7.315 1.633 ( 2.990 5.366 -1.306) 6.280 1.657 ( -0.193 3.779 -0.808) 3.870 1.692 ( 5.914 -0.361 0.798) 5.979 1.722 ( 0.896 0.251 2.447) 2.618 1.751 ( -4.841 1.776 0.213) 5.161 1.830 ( -2.003 3.841 2.584) 5.044 1.896 ( 0.444 0.492 2.276) 2.371 1.900 ( -0.420 1.719 -1.422) 2.270 1.950 ( 1.019 0.245 2.491) 2.702 2.008 ( 1.231 6.081 0.505) 6.225 2.086 ( -0.595 -0.759 -3.817) 3.937 2.103 ( -1.583 0.638 0.262) 1.727 2.170 ( 1.055 -1.891 4.972) 5.424 2.189 ( 0.780 4.981 2.539) 5.645 2.307 ( 3.911 2.197 -0.178) 4.490 2.386 ( 8.069 5.644 -4.960) 11.025 2.450 ( 2.061 2.782 -0.241) 3.471 2.498 ( -1.826 4.374 -3.174) 5.704 2.590 ( -1.000 8.161 4.420) 9.335 2.750 ( 4.776 2.649 -3.252) 6.356 2.805 ( 2.731 5.011 6.450) 8.612 2.952 ( -4.508 -2.705 -0.498) 5.281 3.039 ( -1.589 -2.557 -2.439) 3.874 3.089 ( -3.309 -0.960 -1.306) 3.684 3.135 ( 0.341 -1.397 0.235) 1.457 3.220 ( -1.275 -0.203 -1.889) 2.288 3.245 ( 1.613 0.864 1.200) 2.188 3.269 ( -1.802 -1.783 0.120) 2.537 3.384 ( 0.170 -0.530 -0.701) 0.895 3.393 ( 1.146 -6.010 -2.903) 6.773 3.458 ( 1.343 -5.642 3.541) 6.795 3.516 ( -4.893 4.093 0.770) 6.426 3.525 ( -2.650 -3.415 0.669) 4.374 3.656 ( 3.029 -0.083 -1.676) 3.462 3.701 ( 5.977 -2.515 0.231) 6.489 3.765 ( -1.680 0.262 -4.366) 4.685 3.817 ( -1.854 -1.439 4.476) 5.054 3.841 ( -5.589 -2.049 -1.114) 6.056 3.932 ( -2.734 -1.414 -0.260) 3.089 3.973 ( -3.770 0.616 -0.599) 3.867 4.016 ( -2.051 -3.177 0.404) 3.803 4.064 ( -2.483 -0.594 0.135) 2.556 4.068 ( 0.477 3.243 -0.037) 3.278 4.103 ( 1.411 -0.542 -1.840) 2.382 4.140 ( 2.463 -1.694 3.802) 4.836 4.247 ( -2.471 1.462 0.103) 2.874 4.267 ( -6.608 -0.507 -0.322) 6.636 4.326 ( -1.685 7.062 3.629) 8.116 4.441 ( 0.351 -0.508 -1.528) 1.648 4.535 ( -0.648 -1.360 -0.319) 1.540 4.560 ( 1.450 0.833 1.137) 2.022 4.601 ( -1.890 4.684 -0.539) 5.080 4.691 ( 0.648 -2.763 -0.220) 2.846 4.814 ( 0.130 -3.296 -2.920) 4.405 4.843 ( 0.691 1.356 -0.153) 1.529 4.950 ( 0.334 -1.479 -3.833) 4.122 4.989 ( -3.072 -2.678 -1.267) 4.268 5.025 ( -0.917 -0.600 4.925) 5.045 5.046 ( -3.716 -0.598 0.885) 3.866 5.130 ( 2.716 -1.955 -5.349) 6.310 5.189 ( 0.772 -2.807 3.353) 4.440 5.238 ( 0.708 -2.599 -0.320) 2.712 5.252 ( 4.849 -3.816 0.151) 6.173 5.274 ( -2.697 -0.534 0.596) 2.813 5.288 ( 0.740 1.796 1.379) 2.382 5.379 ( 2.761 -1.961 0.612) 3.441 5.479 ( 5.446 -1.393 0.442) 5.639 5.502 ( 2.223 1.695 -1.730) 3.287 5.524 ( 4.153 0.754 -0.038) 4.221 5.577 ( -1.895 0.226 -0.986) 2.148 5.585 ( -0.936 0.776 -0.647) 1.377 5.644 ( -3.977 0.662 0.027) 4.032 5.700 ( -1.507 2.404 -1.976) 3.457 5.747 ( -6.753 1.200 3.641) 7.765 5.764 ( -2.642 -0.543 -0.102) 2.699 5.828 ( -0.660 -1.003 -0.536) 1.315 5.857 ( -0.131 -0.839 -0.650) 1.069 5.876 ( -1.026 0.726 0.406) 1.321 5.900 ( -0.887 1.203 -0.929) 1.759 5.927 ( -1.118 -2.163 0.700) 2.533 5.973 ( -2.469 -2.697 0.269) 3.666 6.022 ( 2.683 2.563 0.948) 3.830 6.235 ( -1.006 5.512 0.096) 5.603 6.281 ( 10.041 -2.628 1.522) 10.490 6.395 ( 2.037 -1.330 1.048) 2.649 6.669 ( -3.113 2.455 -2.161) 4.515 6.842 ( 7.144 1.273 1.390) 7.389 7.066 ( 0.724 0.751 -1.415) 1.758 7.068 ( 0.426 -0.501 0.708) 0.966 7.118 ( -0.666 1.211 -0.098) 1.385 7.139 ( 0.661 1.210 -0.632) 1.517 ======================= Grid point 63 (29/34) ======================= q-point: (-0.50 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 2.562 0.000 -1.204) 2.831 1.060 ( -2.691 0.000 -1.092) 2.904 1.124 ( 0.088 0.000 -2.838) 2.839 1.133 ( -1.824 0.000 -2.804) 3.345 1.231 ( 1.134 0.000 5.714) 5.825 1.235 ( 1.084 -0.000 6.103) 6.198 1.433 ( 0.456 0.000 0.382) 0.595 1.439 ( -0.425 0.000 0.959) 1.048 1.499 ( 4.101 0.000 -2.712) 4.916 1.520 ( -3.934 0.000 -1.896) 4.367 1.573 ( 6.684 -0.000 2.025) 6.984 1.576 ( -7.831 0.000 2.685) 8.279 1.637 ( -3.465 -0.000 -1.221) 3.674 1.647 ( 4.222 0.000 -0.925) 4.322 1.719 ( 4.943 0.000 -5.468) 7.371 1.722 ( -5.017 -0.000 -5.057) 7.123 1.802 ( -5.055 0.000 -2.885) 5.820 1.806 ( 5.634 -0.000 -2.768) 6.277 1.939 ( 3.106 0.000 -0.612) 3.166 1.940 ( -3.728 -0.000 -0.778) 3.808 1.997 ( -5.057 0.000 3.580) 6.196 1.999 ( 5.161 -0.000 3.474) 6.221 2.099 ( 5.836 0.000 -1.664) 6.068 2.100 ( -5.493 -0.000 -1.683) 5.745 2.221 ( -2.547 0.000 -0.291) 2.563 2.224 ( 2.210 -0.000 -0.119) 2.213 2.240 ( -1.500 -0.000 -2.021) 2.517 2.243 ( 1.352 0.000 -2.262) 2.635 2.482 ( 2.669 0.000 9.702) 10.062 2.486 ( -2.664 -0.000 9.669) 10.029 2.625 ( -5.315 0.000 1.281) 5.467 2.626 ( 5.246 -0.000 1.273) 5.398 3.102 ( 6.490 -0.000 -2.453) 6.939 3.103 ( -6.345 0.000 -2.591) 6.854 3.159 ( -10.924 0.000 2.179) 11.139 3.164 ( 10.995 -0.000 2.313) 11.236 3.189 ( 0.810 0.000 -0.430) 0.917 3.190 ( -0.584 -0.000 -0.341) 0.676 3.324 ( -9.163 0.000 -1.361) 9.263 3.328 ( 8.955 0.000 -1.135) 9.026 3.426 ( 4.743 0.000 -1.194) 4.891 3.429 ( -4.747 -0.000 -1.057) 4.863 3.664 ( -0.273 -0.000 -3.155) 3.166 3.669 ( 0.338 0.000 -3.054) 3.073 3.746 ( -0.535 -0.000 -1.492) 1.585 3.748 ( 1.822 0.000 -2.210) 2.864 3.778 ( 0.702 0.000 0.269) 0.751 3.785 ( -2.524 -0.000 -0.425) 2.559 3.848 ( -3.698 -0.000 3.537) 5.117 3.854 ( 3.954 0.000 3.823) 5.499 3.998 ( 2.136 -0.000 -6.161) 6.521 4.005 ( -2.389 0.000 -6.453) 6.881 4.082 ( 1.425 0.000 -0.015) 1.425 4.095 ( -1.509 0.000 0.795) 1.706 4.164 ( 1.722 0.000 2.791) 3.280 4.171 ( -1.683 0.000 3.066) 3.498 4.273 ( -0.771 0.000 -0.040) 0.772 4.277 ( 1.314 -0.000 -0.255) 1.339 4.350 ( -3.511 0.000 3.772) 5.153 4.353 ( 3.143 -0.000 4.029) 5.110 4.466 ( 0.378 0.000 -0.007) 0.379 4.469 ( 0.111 -0.000 0.091) 0.144 4.758 ( 1.924 0.000 1.850) 2.669 4.759 ( -2.552 -0.000 1.846) 3.149 4.814 ( -4.633 0.000 -0.289) 4.642 4.816 ( 4.848 -0.000 -0.139) 4.850 4.966 ( 4.116 0.000 -3.580) 5.455 4.966 ( -3.875 0.000 -3.521) 5.236 5.061 ( -2.668 0.000 -6.468) 6.997 5.063 ( 1.993 -0.000 -6.431) 6.733 5.217 ( 1.595 -0.000 4.106) 4.405 5.219 ( -1.092 0.000 4.137) 4.279 5.299 ( -2.736 0.000 2.428) 3.658 5.302 ( 4.078 -0.000 3.084) 5.113 5.322 ( 0.164 -0.000 0.294) 0.336 5.327 ( -1.241 0.000 0.989) 1.587 5.436 ( -4.167 0.000 0.554) 4.203 5.439 ( 3.925 -0.000 0.690) 3.985 5.464 ( 1.238 -0.000 0.086) 1.241 5.465 ( -1.401 0.000 0.177) 1.412 5.561 ( 1.786 0.000 -2.370) 2.968 5.565 ( -1.909 -0.000 -2.606) 3.230 5.621 ( -2.487 0.000 1.933) 3.150 5.626 ( 2.784 -0.000 1.724) 3.274 5.737 ( -2.344 -0.000 -8.807) 9.114 5.738 ( 2.159 0.000 -8.649) 8.914 5.855 ( -1.817 -0.000 1.979) 2.687 5.857 ( 1.891 0.000 1.931) 2.703 5.884 ( -1.038 0.000 0.256) 1.069 5.885 ( 0.790 -0.000 0.121) 0.799 5.994 ( -0.029 -0.000 2.287) 2.287 5.997 ( 0.588 0.000 2.111) 2.191 6.128 ( -8.047 -0.000 2.060) 8.306 6.130 ( 8.200 0.000 2.165) 8.481 6.306 ( -11.946 0.000 4.221) 12.670 6.308 ( 11.725 -0.000 4.274) 12.480 6.716 ( -3.188 -1.625 -1.442) 3.858 6.716 ( 3.337 1.625 -1.432) 3.978 7.064 ( 1.529 0.000 -1.114) 1.891 7.066 ( -1.320 0.000 -1.115) 1.728 7.115 ( -1.274 -0.000 0.129) 1.280 7.117 ( 0.810 0.000 0.135) 0.822 ======================= Grid point 65 (30/34) ======================= q-point: (-0.33 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.453 -8.808 -1.400) 9.037 1.053 ( -0.328 -7.505 1.937) 7.758 1.097 ( 6.271 -6.852 -3.219) 9.831 1.164 ( -4.870 2.176 -0.538) 5.361 1.199 ( 4.244 -4.970 5.276) 8.399 1.271 ( -0.030 2.570 -0.843) 2.704 1.425 ( -0.320 2.032 -0.512) 2.120 1.452 ( 2.286 0.524 1.243) 2.654 1.474 ( -2.609 3.909 0.822) 4.771 1.514 ( 1.083 2.236 -0.599) 2.556 1.568 ( -3.085 1.155 -1.335) 3.554 1.590 ( -0.341 -1.228 -0.127) 1.281 1.648 ( -3.744 6.393 -2.582) 7.846 1.695 ( -3.535 4.203 3.974) 6.779 1.738 ( 3.847 -3.018 -4.082) 6.370 1.756 ( 5.275 -1.731 -0.219) 5.556 1.842 ( -0.470 -3.859 1.831) 4.297 1.843 ( 4.843 -3.074 -4.299) 7.169 1.905 ( 4.141 -3.206 3.052) 6.062 1.932 ( 4.277 2.247 -3.311) 5.857 2.024 ( -2.775 -2.412 -1.315) 3.905 2.044 ( 4.704 3.103 1.751) 5.901 2.090 ( -3.346 0.795 0.436) 3.467 2.128 ( 5.089 -1.024 1.429) 5.384 2.200 ( 0.155 -3.141 1.063) 3.320 2.280 ( 10.010 3.303 -1.505) 10.648 2.302 ( 1.251 2.902 -1.483) 3.491 2.334 ( -1.238 7.799 -3.900) 8.808 2.405 ( 0.169 0.128 3.642) 3.648 2.490 ( 2.888 0.855 7.838) 8.397 2.601 ( -0.558 4.400 0.224) 4.441 2.765 ( 10.175 1.081 0.038) 10.233 2.970 ( -8.790 2.607 1.154) 9.241 3.029 ( -4.143 1.220 -0.483) 4.346 3.115 ( -4.831 -5.366 -0.186) 7.222 3.147 ( -2.471 -0.386 -0.437) 2.539 3.227 ( -1.318 3.319 -2.113) 4.150 3.245 ( 2.229 1.411 -0.958) 2.806 3.327 ( 0.121 -1.451 -1.283) 1.941 3.351 ( 2.651 -2.203 2.191) 4.085 3.415 ( -0.139 0.402 0.387) 0.575 3.558 ( 7.684 0.730 -0.643) 7.745 3.606 ( -0.488 -7.058 -3.424) 7.860 3.635 ( -3.071 -5.803 1.465) 6.727 3.699 ( 2.021 -2.379 0.542) 3.169 3.747 ( -0.992 -0.856 -4.581) 4.765 3.777 ( 3.573 -1.953 0.200) 4.077 3.792 ( -2.850 3.340 2.426) 5.016 3.864 ( -2.403 2.358 -0.775) 3.454 3.908 ( 1.183 1.205 1.098) 2.014 3.948 ( -4.982 0.743 -3.047) 5.887 3.996 ( -4.695 1.851 -2.206) 5.508 4.026 ( -8.819 -2.299 1.836) 9.297 4.082 ( -6.752 0.331 3.032) 7.409 4.105 ( -1.050 4.543 -0.963) 4.761 4.128 ( -1.832 1.563 0.882) 2.565 4.198 ( 0.265 -0.847 1.824) 2.028 4.272 ( -1.348 2.481 -0.869) 2.954 4.336 ( 3.391 -5.657 1.752) 6.824 4.429 ( -2.235 1.152 -2.108) 3.281 4.481 ( 0.771 -0.262 0.438) 0.925 4.515 ( 6.977 2.207 2.652) 7.784 4.675 ( -2.145 -2.594 -2.018) 3.924 4.694 ( -2.451 -2.050 2.163) 3.858 4.798 ( -4.196 4.960 -0.262) 6.502 4.900 ( 2.866 -1.926 -0.220) 3.460 4.973 ( 1.533 0.908 -2.355) 2.953 5.027 ( -0.950 -0.176 -2.414) 2.600 5.075 ( 1.667 -6.697 -5.498) 8.824 5.122 ( -0.676 -2.882 1.490) 3.314 5.135 ( 1.260 -0.286 -4.950) 5.116 5.212 ( 1.781 -0.744 5.829) 6.140 5.216 ( -0.544 -0.108 5.484) 5.512 5.314 ( 1.355 -1.077 0.301) 1.757 5.332 ( 1.062 -0.346 -0.016) 1.117 5.346 ( -3.910 -2.507 0.229) 4.650 5.372 ( 1.815 1.479 0.712) 2.447 5.456 ( -0.655 2.859 -0.510) 2.977 5.477 ( 0.981 -0.127 0.469) 1.094 5.497 ( 0.902 0.808 -1.045) 1.599 5.566 ( -1.486 -0.528 0.097) 1.579 5.578 ( 2.341 -0.479 -0.952) 2.573 5.623 ( 0.369 2.082 -2.428) 3.220 5.662 ( 1.367 1.345 2.558) 3.197 5.728 ( -4.947 0.398 -3.858) 6.286 5.773 ( -4.384 -0.593 1.113) 4.562 5.826 ( -0.928 2.974 -4.970) 5.865 5.855 ( -0.362 -1.184 -0.217) 1.257 5.871 ( -2.358 -0.195 1.392) 2.745 5.885 ( 0.042 0.209 -0.683) 0.715 5.944 ( 0.987 2.359 5.247) 5.837 5.978 ( -1.205 -1.216 1.323) 2.164 6.019 ( -4.219 -1.035 -0.448) 4.367 6.139 ( -5.218 2.065 0.254) 5.618 6.267 ( 7.387 0.653 3.387) 8.153 6.489 ( 11.168 -3.116 1.324) 11.670 6.654 ( -3.035 -0.278 -1.242) 3.291 6.810 ( 5.660 1.103 -0.125) 5.768 7.052 ( -0.553 0.060 -0.090) 0.564 7.088 ( 0.622 -0.744 -0.255) 1.003 7.102 ( -0.341 0.423 -0.233) 0.591 7.135 ( 1.463 -0.220 -0.669) 1.624 ======================= Grid point 66 (31/34) ======================= q-point: (-0.17 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 5.918 -8.039 1.894) 10.161 0.964 ( -4.408 -0.827 -0.651) 4.532 1.036 ( 2.504 -6.707 -1.321) 7.280 1.133 ( 0.254 -6.773 0.898) 6.837 1.228 ( 5.257 -2.944 -0.312) 6.033 1.276 ( -3.850 1.590 -0.433) 4.188 1.377 ( -6.447 1.776 0.437) 6.701 1.473 ( 0.321 -0.413 -1.903) 1.973 1.513 ( -1.408 1.467 1.985) 2.842 1.543 ( 0.734 -3.047 1.497) 3.473 1.564 ( 0.340 3.537 0.255) 3.562 1.618 ( 0.668 6.092 -0.459) 6.146 1.654 ( -0.644 2.698 -0.452) 2.810 1.683 ( 0.641 0.539 -0.055) 0.839 1.745 ( -0.385 0.421 1.900) 1.984 1.796 ( 5.690 0.953 -1.585) 5.982 1.866 ( 2.526 -3.830 1.312) 4.772 1.896 ( 4.573 0.687 -1.041) 4.740 1.948 ( -0.992 -4.568 1.291) 4.850 1.982 ( -3.436 -4.580 -1.717) 5.977 2.017 ( 1.265 2.398 2.202) 3.493 2.037 ( 5.783 2.134 -1.695) 6.393 2.117 ( 2.152 -0.643 -0.624) 2.331 2.200 ( 5.258 0.596 0.047) 5.292 2.222 ( 4.908 -2.257 0.251) 5.408 2.368 ( -0.090 2.668 -1.547) 3.085 2.376 ( -2.449 5.525 0.171) 6.046 2.413 ( 2.187 2.392 0.963) 3.382 2.532 ( 4.899 2.731 -7.331) 9.230 2.542 ( 7.050 3.343 6.642) 10.246 2.670 ( 0.235 6.643 -0.407) 6.660 2.867 ( 1.009 1.692 0.230) 1.983 2.952 ( -0.969 -5.846 -0.069) 5.926 3.011 ( -0.002 2.086 0.763) 2.221 3.054 ( 6.285 5.732 -0.959) 8.561 3.141 ( 1.230 1.126 0.102) 1.670 3.190 ( -5.520 0.775 -0.065) 5.574 3.224 ( -6.860 2.346 0.062) 7.250 3.294 ( -4.029 -5.934 0.464) 7.188 3.339 ( 2.889 1.807 -0.018) 3.407 3.389 ( -0.691 -5.683 -0.189) 5.728 3.459 ( -5.296 -5.369 0.076) 7.542 3.504 ( -3.932 -6.929 0.149) 7.968 3.669 ( 4.800 -4.671 -0.055) 6.698 3.732 ( -1.266 1.693 1.325) 2.495 3.742 ( -2.853 -0.112 -0.915) 2.998 3.758 ( 1.013 -4.117 -3.646) 5.592 3.770 ( -4.396 1.652 3.872) 6.087 3.832 ( 4.457 -1.120 -0.388) 4.612 3.900 ( -0.358 0.900 0.486) 1.083 3.910 ( -5.544 2.411 -0.044) 6.046 3.926 ( -0.875 1.111 -0.692) 1.575 3.986 ( -3.351 3.495 0.410) 4.859 4.003 ( 0.414 3.952 -0.539) 4.010 4.085 ( -2.200 -2.063 0.053) 3.016 4.122 ( -1.446 2.774 -0.072) 3.129 4.229 ( -3.917 -2.686 -0.122) 4.751 4.254 ( 2.235 4.103 0.294) 4.682 4.300 ( 2.582 -5.176 0.215) 5.788 4.466 ( -0.260 4.685 -2.886) 5.509 4.484 ( 0.399 2.034 2.776) 3.464 4.568 ( -2.105 -4.215 1.365) 4.905 4.590 ( 1.767 -1.135 -1.074) 2.359 4.687 ( -4.926 -0.741 -0.056) 4.982 4.815 ( 1.894 5.211 -0.732) 5.592 4.900 ( 1.483 -4.571 -2.146) 5.263 4.947 ( -5.219 -2.934 1.810) 6.255 4.996 ( -0.976 -0.024 0.486) 1.091 5.001 ( -1.282 -3.300 -0.703) 3.609 5.015 ( -2.544 -5.117 1.061) 5.812 5.160 ( -0.234 -0.688 -0.006) 0.727 5.237 ( -0.703 -0.785 -0.752) 1.294 5.263 ( 3.216 -0.954 -0.453) 3.385 5.268 ( 0.094 1.635 -0.041) 1.638 5.323 ( 1.699 -2.832 0.270) 3.313 5.374 ( 4.050 -0.339 1.451) 4.316 5.396 ( -0.810 1.010 -1.216) 1.776 5.480 ( -4.163 3.902 0.347) 5.716 5.503 ( 0.413 1.677 -0.047) 1.728 5.524 ( -0.229 1.432 2.085) 2.540 5.531 ( 1.599 1.476 -1.968) 2.933 5.584 ( -3.986 -0.589 0.255) 4.037 5.608 ( -1.020 -0.986 -0.015) 1.419 5.672 ( 4.510 -3.788 0.055) 5.890 5.688 ( -0.811 0.745 -0.182) 1.116 5.730 ( -0.943 1.590 0.192) 1.858 5.837 ( -2.663 0.019 -0.276) 2.677 5.843 ( 0.026 -1.141 -0.644) 1.311 5.848 ( -1.420 0.554 -0.002) 1.524 5.888 ( 0.077 0.582 0.146) 0.605 5.925 ( -1.929 -1.976 0.362) 2.785 5.945 ( -1.169 0.852 1.114) 1.826 6.037 ( 3.529 4.152 -0.478) 5.470 6.158 ( 1.276 7.564 -0.067) 7.671 6.354 ( 1.670 2.332 0.370) 2.892 6.532 ( 4.029 -10.226 -0.032) 10.991 6.625 ( -0.854 -0.694 -0.766) 1.341 6.941 ( 6.618 2.296 0.379) 7.015 7.056 ( 0.541 1.139 0.570) 1.384 7.080 ( -0.770 -0.228 -0.100) 0.809 7.103 ( -0.141 0.139 -0.022) 0.200 7.159 ( 1.248 -0.863 -0.650) 1.651 ======================= Grid point 72 (32/34) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -12.161 0.000 -0.546) 12.174 1.064 ( 2.214 -0.000 0.085) 2.216 1.134 ( -1.891 0.000 3.427) 3.915 1.204 ( -5.777 0.000 -2.598) 6.334 1.237 ( 3.798 -0.000 -0.647) 3.853 1.267 ( 2.453 -0.000 0.302) 2.471 1.401 ( -6.689 0.000 0.028) 6.689 1.442 ( 3.019 -0.000 0.392) 3.044 1.472 ( -5.117 0.000 -0.270) 5.124 1.491 ( 5.496 -0.000 0.374) 5.509 1.555 ( -3.666 0.000 1.230) 3.867 1.564 ( 4.904 -0.000 -0.418) 4.922 1.601 ( 5.683 -0.000 0.519) 5.706 1.655 ( 2.135 -0.000 -0.184) 2.143 1.782 ( -7.223 0.000 2.118) 7.527 1.817 ( -0.840 0.000 -2.766) 2.890 1.919 ( -3.436 0.000 1.393) 3.707 1.942 ( 10.567 -0.000 -0.174) 10.568 1.953 ( 6.147 -0.000 -1.065) 6.239 1.970 ( 3.403 -0.000 0.234) 3.411 2.003 ( -0.454 0.000 -0.714) 0.846 2.067 ( -1.108 0.000 0.596) 1.258 2.138 ( 5.521 -0.000 -0.431) 5.537 2.236 ( -0.336 0.000 -0.288) 0.443 2.251 ( 1.055 -0.000 -0.666) 1.247 2.265 ( -0.738 0.000 0.217) 0.769 2.277 ( 9.188 -0.000 0.542) 9.203 2.416 ( 3.019 -0.000 -0.154) 3.023 2.488 ( -2.031 0.000 -3.243) 3.827 2.496 ( 12.777 -0.000 2.822) 13.085 2.609 ( 6.809 -0.000 0.140) 6.810 2.804 ( -4.915 0.000 0.398) 4.931 2.976 ( 3.507 -0.000 5.339) 6.388 2.985 ( 9.584 -0.000 -5.440) 11.021 3.096 ( -3.501 0.000 -0.250) 3.510 3.096 ( -5.798 0.000 0.374) 5.810 3.133 ( 1.146 -0.000 0.529) 1.262 3.196 ( -7.365 0.000 -0.553) 7.386 3.335 ( -8.677 0.000 -0.000) 8.677 3.353 ( 3.450 -0.000 -0.485) 3.484 3.522 ( 6.055 -0.000 0.403) 6.068 3.614 ( -5.794 0.000 1.023) 5.884 3.629 ( -2.387 0.000 1.353) 2.744 3.648 ( -5.091 0.000 -0.912) 5.172 3.655 ( -5.456 0.000 -1.216) 5.590 3.684 ( 4.364 -0.000 0.067) 4.365 3.762 ( -5.574 0.000 -0.001) 5.574 3.793 ( 3.572 -0.000 0.243) 3.580 3.838 ( 0.820 -0.000 -0.329) 0.884 3.858 ( -9.462 0.000 -0.085) 9.463 3.910 ( -0.739 0.000 -0.192) 0.764 3.935 ( -5.617 0.000 -0.357) 5.628 3.964 ( 2.213 -0.000 0.032) 2.213 4.018 ( 5.476 -0.000 -0.093) 5.477 4.049 ( 1.298 -0.000 -0.097) 1.302 4.102 ( -0.475 0.000 0.065) 0.480 4.221 ( -1.695 0.000 0.122) 1.699 4.244 ( 1.137 -0.000 -0.099) 1.141 4.338 ( -5.415 0.000 0.325) 5.425 4.407 ( 0.923 -0.000 0.099) 0.928 4.521 ( 2.736 -0.000 0.144) 2.740 4.567 ( -1.697 0.000 -0.399) 1.743 4.624 ( -5.229 0.000 0.370) 5.242 4.670 ( 3.669 -0.000 -0.228) 3.676 4.715 ( -2.567 0.000 0.011) 2.567 4.984 ( -1.618 0.000 3.164) 3.554 4.991 ( -0.811 0.000 -4.502) 4.574 4.993 ( -0.213 0.000 -0.294) 0.363 5.135 ( 2.581 -0.000 0.637) 2.658 5.147 ( -3.050 0.000 1.416) 3.363 5.150 ( -0.332 0.000 -0.834) 0.897 5.185 ( -2.708 0.000 0.699) 2.797 5.189 ( -4.690 0.000 -0.919) 4.779 5.315 ( -1.427 0.000 -0.104) 1.431 5.319 ( -0.637 0.000 0.395) 0.749 5.346 ( -0.280 0.000 -0.121) 0.305 5.388 ( 1.162 -0.000 -0.112) 1.168 5.416 ( 4.947 -0.000 -0.162) 4.949 5.480 ( -0.235 0.000 1.322) 1.343 5.499 ( 0.469 -0.000 -1.317) 1.398 5.562 ( 1.092 -0.000 0.110) 1.098 5.606 ( -2.696 0.000 0.485) 2.739 5.608 ( -0.370 0.000 -0.155) 0.401 5.651 ( 1.231 -0.000 -0.077) 1.234 5.697 ( -3.550 0.000 0.142) 3.552 5.757 ( 2.408 -0.000 -0.531) 2.466 5.823 ( 0.208 -0.000 1.387) 1.403 5.835 ( -0.320 0.000 -1.730) 1.760 5.863 ( 0.267 -0.000 -0.360) 0.448 5.883 ( -0.528 0.000 -0.630) 0.822 5.934 ( -4.689 0.000 0.955) 4.786 5.949 ( -2.581 0.000 0.774) 2.694 5.959 ( 4.640 -0.000 0.358) 4.654 6.074 ( -1.932 0.000 -0.202) 1.943 6.334 ( 2.658 -0.000 0.931) 2.816 6.641 ( 0.749 -0.000 -0.021) 0.749 6.681 ( 7.707 -0.000 -1.207) 7.801 6.884 ( 4.889 -0.000 0.939) 4.978 7.055 ( 1.187 -0.000 0.790) 1.426 7.083 ( -1.338 0.000 -0.222) 1.356 7.104 ( 0.013 -0.000 0.269) 0.270 7.170 ( 1.556 -0.000 -1.269) 2.008 ======================= Grid point 73 (33/34) ======================= q-point: (-0.17 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -12.014 4.116 -1.983) 12.854 0.938 ( -14.595 1.127 3.088) 14.960 1.108 ( 4.329 -1.620 1.383) 4.824 1.163 ( -6.386 2.887 1.587) 7.186 1.252 ( -2.111 -4.394 -1.266) 5.037 1.279 ( 1.174 -3.099 3.211) 4.615 1.309 ( 2.681 -0.393 -1.617) 3.155 1.383 ( -5.008 4.588 0.213) 6.795 1.448 ( -8.413 4.136 -2.708) 9.758 1.532 ( -5.928 -3.129 0.520) 6.723 1.583 ( 5.562 -3.316 -0.148) 6.477 1.621 ( -5.108 3.603 -0.950) 6.322 1.652 ( 3.361 1.482 -0.887) 3.779 1.698 ( 2.586 0.059 0.734) 2.688 1.741 ( 8.797 0.149 0.080) 8.798 1.842 ( 1.452 2.919 -2.038) 3.845 1.849 ( -3.588 -0.495 -1.676) 3.991 1.960 ( -1.380 -2.813 -0.681) 3.206 1.982 ( 0.142 -3.166 3.110) 4.440 2.008 ( 1.230 -1.437 5.323) 5.649 2.047 ( 3.322 -2.810 -1.831) 4.721 2.119 ( 5.588 2.247 1.567) 6.223 2.174 ( 0.401 -1.002 -4.558) 4.684 2.243 ( -1.073 3.056 3.734) 4.943 2.284 ( 0.170 1.073 -3.496) 3.661 2.298 ( 3.886 0.713 0.114) 3.953 2.366 ( -0.073 -0.511 -0.055) 0.520 2.444 ( -2.830 4.097 1.291) 5.144 2.520 ( 7.955 -1.306 -3.086) 8.632 2.689 ( 7.968 -1.641 -1.258) 8.231 2.747 ( 8.400 -2.358 0.630) 8.748 2.813 ( 0.137 4.392 -0.500) 4.423 2.957 ( -3.812 -1.150 0.736) 4.049 3.021 ( 3.071 2.581 1.103) 4.160 3.082 ( -1.173 2.108 0.522) 2.468 3.094 ( -2.541 1.330 3.407) 4.453 3.147 ( -9.755 0.111 0.173) 9.757 3.172 ( 1.732 -1.561 0.164) 2.338 3.208 ( 8.205 1.332 -2.502) 8.681 3.366 ( -0.747 0.401 0.632) 1.057 3.432 ( -6.176 -4.762 3.966) 8.749 3.469 ( -5.472 -5.373 -0.759) 7.706 3.517 ( -2.130 -5.701 -3.664) 7.104 3.610 ( -4.902 3.053 0.263) 5.781 3.664 ( -4.882 -0.025 0.595) 4.918 3.671 ( -0.501 3.035 -0.608) 3.135 3.732 ( 1.783 0.757 -0.473) 1.993 3.798 ( -2.343 0.490 -0.252) 2.407 3.848 ( 1.959 -0.386 0.311) 2.020 3.872 ( -0.186 0.850 -2.127) 2.298 3.920 ( 3.624 5.227 -0.744) 6.404 3.932 ( 1.358 0.797 -0.179) 1.585 3.969 ( 0.492 -1.650 0.085) 1.724 4.028 ( -0.408 -4.576 0.320) 4.606 4.097 ( 2.135 2.366 -0.315) 3.202 4.124 ( 4.865 -1.952 1.301) 5.401 4.180 ( -1.492 -2.418 1.077) 3.038 4.269 ( 1.136 0.270 -1.200) 1.674 4.354 ( 2.022 7.528 3.247) 8.444 4.394 ( 1.056 -2.086 -1.546) 2.803 4.504 ( -2.797 0.205 1.081) 3.006 4.546 ( -1.181 0.522 3.595) 3.820 4.587 ( 0.006 1.267 -1.696) 2.117 4.652 ( -1.704 -3.094 -2.851) 4.540 4.800 ( 3.920 5.410 -0.623) 6.709 4.879 ( -4.150 -3.344 6.374) 8.309 4.949 ( -3.500 -2.370 -3.848) 5.716 4.969 ( -3.171 -0.244 -0.582) 3.233 5.009 ( -2.640 -4.565 0.429) 5.291 5.039 ( -2.576 -5.971 0.027) 6.503 5.167 ( -0.844 2.352 2.484) 3.523 5.184 ( -5.134 5.624 -1.369) 7.737 5.237 ( 2.441 2.226 -1.993) 3.859 5.287 ( 0.167 -3.096 -0.008) 3.100 5.299 ( -1.888 1.740 -0.544) 2.624 5.369 ( -1.255 0.004 0.011) 1.255 5.379 ( 0.976 3.714 2.397) 4.527 5.462 ( -0.643 -0.575 -2.427) 2.576 5.515 ( 0.951 0.133 1.735) 1.983 5.533 ( -0.583 -0.630 -1.951) 2.131 5.561 ( 2.885 -4.121 -0.266) 5.038 5.562 ( 1.373 1.362 -0.222) 1.946 5.645 ( 1.817 0.172 1.712) 2.502 5.658 ( 0.878 0.695 -1.176) 1.624 5.695 ( 0.749 2.950 0.548) 3.093 5.742 ( -2.319 -3.406 1.086) 4.261 5.806 ( 1.065 0.392 -0.049) 1.136 5.823 ( -0.925 0.079 0.684) 1.153 5.863 ( 0.491 -1.035 1.469) 1.863 5.879 ( 0.097 0.506 0.853) 0.996 5.899 ( -1.886 -1.058 -1.092) 2.423 5.940 ( 1.626 1.293 -0.501) 2.137 6.049 ( 0.902 1.953 -1.419) 2.577 6.102 ( 2.733 6.876 -0.458) 7.413 6.352 ( -0.266 0.339 -1.416) 1.480 6.637 ( 0.596 -3.777 3.579) 5.237 6.712 ( 1.066 -8.166 -3.883) 9.105 6.980 ( 3.310 3.957 1.599) 5.401 7.052 ( -2.033 0.138 -0.193) 2.046 7.072 ( 1.216 -0.826 -0.006) 1.470 7.095 ( -0.750 0.294 0.303) 0.861 7.190 ( 0.434 -0.875 -1.145) 1.505 ======================= Grid point 80 (34/34) ======================= q-point: (-0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -14.307 0.000 -4.979) 15.149 0.619 ( -19.038 0.000 2.665) 19.224 0.976 ( -9.236 0.000 7.720) 12.037 1.070 ( -3.640 0.000 11.596) 12.154 1.142 ( -22.579 0.000 -10.327) 24.829 1.229 ( -12.367 0.000 -6.009) 13.750 1.278 ( 1.984 -0.000 -6.294) 6.599 1.346 ( 1.532 -0.000 1.644) 2.247 1.398 ( -3.206 0.000 0.366) 3.227 1.455 ( 5.199 -0.000 -2.422) 5.735 1.593 ( 1.107 -0.000 0.972) 1.473 1.666 ( 1.085 -0.000 -2.710) 2.919 1.742 ( 2.835 -0.000 1.085) 3.036 1.758 ( -1.523 0.000 4.196) 4.464 1.763 ( 5.789 -0.000 -0.637) 5.824 1.855 ( -0.389 0.000 -1.673) 1.717 1.868 ( -0.618 0.000 -0.009) 0.619 1.934 ( -0.044 0.000 6.653) 6.653 1.982 ( -0.827 0.000 -0.005) 0.827 1.982 ( -0.315 0.000 -0.074) 0.324 2.101 ( -0.946 0.000 0.623) 1.132 2.134 ( 1.999 -0.000 1.981) 2.814 2.196 ( -1.839 0.000 3.232) 3.719 2.215 ( 1.813 -0.000 5.706) 5.987 2.319 ( -1.919 0.000 -6.609) 6.882 2.351 ( 1.067 -0.000 -3.846) 3.992 2.370 ( 1.158 -0.000 -2.626) 2.870 2.376 ( 4.503 -0.000 -0.171) 4.506 2.696 ( 7.628 -0.000 0.867) 7.677 2.731 ( -10.332 0.000 -3.973) 11.070 2.764 ( -0.067 0.000 0.064) 0.093 2.897 ( -9.619 0.000 -2.599) 9.964 2.913 ( 7.258 -0.000 1.923) 7.508 2.980 ( 8.127 -0.000 -0.656) 8.154 3.054 ( -0.555 0.000 3.014) 3.065 3.088 ( 1.272 -0.000 0.608) 1.410 3.138 ( 5.941 -0.000 1.231) 6.067 3.186 ( -1.497 0.000 0.931) 1.762 3.282 ( -7.972 0.000 -0.312) 7.978 3.322 ( 5.992 -0.000 4.209) 7.322 3.324 ( -1.691 0.000 3.801) 4.160 3.442 ( -4.008 0.000 -3.817) 5.534 3.529 ( -0.259 0.000 -3.928) 3.936 3.539 ( -3.155 0.000 3.531) 4.735 3.584 ( -3.013 0.000 -1.532) 3.380 3.675 ( 2.349 -0.000 -2.208) 3.224 3.805 ( 4.712 -0.000 -1.817) 5.050 3.834 ( -2.217 0.000 0.102) 2.219 3.844 ( 0.865 -0.000 1.506) 1.737 3.848 ( 0.347 -0.000 -2.420) 2.445 3.913 ( -2.319 0.000 0.158) 2.325 3.948 ( -0.317 0.000 4.581) 4.592 3.979 ( 0.773 -0.000 -2.119) 2.255 3.990 ( -0.063 0.000 -0.308) 0.314 4.106 ( 0.346 -0.000 -1.590) 1.628 4.198 ( -2.347 0.000 2.442) 3.387 4.249 ( 8.098 -0.000 2.095) 8.364 4.319 ( 3.282 -0.000 4.007) 5.180 4.357 ( 7.028 -0.000 -1.836) 7.264 4.415 ( -1.478 0.000 -0.583) 1.589 4.430 ( -1.741 0.000 0.833) 1.930 4.527 ( 3.298 -0.000 3.981) 5.170 4.623 ( 2.119 -0.000 -1.401) 2.540 4.681 ( 2.170 -0.000 -4.570) 5.059 4.810 ( -1.805 0.000 2.761) 3.299 4.831 ( 1.022 -0.000 0.940) 1.388 4.898 ( -4.643 0.000 -0.611) 4.683 4.928 ( -1.480 0.000 -0.255) 1.502 5.019 ( -2.227 0.000 1.793) 2.859 5.031 ( 0.616 -0.000 1.363) 1.496 5.056 ( -3.701 0.000 -3.519) 5.107 5.117 ( -3.138 0.000 -3.269) 4.532 5.218 ( -4.726 0.000 -0.239) 4.732 5.314 ( 1.838 -0.000 3.025) 3.539 5.319 ( -2.009 0.000 5.500) 5.855 5.338 ( 4.163 -0.000 -1.109) 4.308 5.355 ( -0.478 0.000 0.172) 0.508 5.437 ( -3.541 0.000 -3.582) 5.037 5.492 ( -1.560 0.000 1.460) 2.137 5.546 ( -0.985 0.000 -2.693) 2.867 5.596 ( -0.214 0.000 -0.261) 0.337 5.607 ( 1.928 -0.000 -0.860) 2.112 5.660 ( 3.603 -0.000 -0.340) 3.619 5.680 ( 0.337 -0.000 0.980) 1.036 5.741 ( 5.005 -0.000 -0.090) 5.006 5.756 ( 2.976 -0.000 0.480) 3.015 5.811 ( 0.325 -0.000 1.418) 1.455 5.814 ( 0.107 -0.000 1.718) 1.721 5.848 ( -1.234 0.000 0.423) 1.305 5.869 ( 0.306 -0.000 1.419) 1.451 5.914 ( 0.037 -0.000 -0.553) 0.555 5.962 ( 1.371 -0.000 0.165) 1.381 6.019 ( -2.387 0.000 -2.753) 3.643 6.116 ( 1.820 -0.000 -0.436) 1.871 6.352 ( -1.216 0.000 -4.078) 4.255 6.625 ( -2.669 0.000 6.314) 6.855 6.786 ( -2.521 0.000 -6.610) 7.074 6.953 ( -1.378 0.000 5.273) 5.450 7.041 ( 0.992 -0.000 -2.150) 2.368 7.071 ( -1.228 0.000 0.236) 1.251 7.104 ( 1.302 -0.000 -1.686) 2.130 7.205 ( -0.189 0.000 -1.287) 1.300 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11016 10.0 41.640 45.288 31.370 0.000 -3.847 -0.000 3/11016 20.0 9.359 9.737 8.343 0.000 -0.450 -0.000 3/11016 30.0 4.359 4.501 3.987 0.000 -0.159 -0.000 3/11016 40.0 2.698 2.771 2.475 0.000 -0.089 -0.000 3/11016 50.0 1.927 1.971 1.764 0.000 -0.061 -0.000 3/11016 60.0 1.496 1.525 1.365 0.000 -0.046 -0.000 3/11016 70.0 1.225 1.246 1.113 0.000 -0.037 -0.000 3/11016 80.0 1.039 1.055 0.941 0.000 -0.031 -0.000 3/11016 90.0 0.903 0.917 0.816 0.000 -0.027 -0.000 3/11016 100.0 0.800 0.812 0.722 0.000 -0.024 -0.000 3/11016 110.0 0.719 0.729 0.648 0.000 -0.021 -0.000 3/11016 120.0 0.654 0.662 0.588 0.000 -0.019 -0.000 3/11016 130.0 0.599 0.607 0.538 0.000 -0.017 -0.000 3/11016 140.0 0.554 0.561 0.497 0.000 -0.016 -0.000 3/11016 150.0 0.515 0.521 0.461 0.000 -0.015 -0.000 3/11016 160.0 0.481 0.487 0.431 0.000 -0.014 -0.000 3/11016 170.0 0.451 0.457 0.404 0.000 -0.013 -0.000 3/11016 180.0 0.425 0.430 0.381 0.000 -0.012 -0.000 3/11016 190.0 0.402 0.407 0.360 0.000 -0.012 -0.000 3/11016 200.0 0.381 0.386 0.341 0.000 -0.011 -0.000 3/11016 210.0 0.363 0.367 0.324 0.000 -0.010 -0.000 3/11016 220.0 0.346 0.350 0.309 0.000 -0.010 -0.000 3/11016 230.0 0.331 0.334 0.295 0.000 -0.009 -0.000 3/11016 240.0 0.317 0.320 0.283 0.000 -0.009 -0.000 3/11016 250.0 0.304 0.307 0.271 0.000 -0.009 -0.000 3/11016 260.0 0.292 0.295 0.260 0.000 -0.008 -0.000 3/11016 270.0 0.281 0.284 0.251 0.000 -0.008 -0.000 3/11016 280.0 0.271 0.274 0.242 0.000 -0.008 -0.000 3/11016 290.0 0.261 0.264 0.233 0.000 -0.007 -0.000 3/11016 300.0 0.252 0.255 0.225 0.000 -0.007 -0.000 3/11016 310.0 0.244 0.247 0.218 0.000 -0.007 -0.000 3/11016 320.0 0.236 0.239 0.211 0.000 -0.007 -0.000 3/11016 330.0 0.229 0.232 0.204 0.000 -0.006 -0.000 3/11016 340.0 0.222 0.225 0.198 0.000 -0.006 -0.000 3/11016 350.0 0.216 0.218 0.193 0.000 -0.006 -0.000 3/11016 360.0 0.210 0.212 0.187 0.000 -0.006 -0.000 3/11016 370.0 0.204 0.207 0.182 0.000 -0.006 -0.000 3/11016 380.0 0.199 0.201 0.177 0.000 -0.006 -0.000 3/11016 390.0 0.194 0.196 0.173 0.000 -0.005 -0.000 3/11016 400.0 0.189 0.191 0.168 0.000 -0.005 -0.000 3/11016 410.0 0.184 0.186 0.164 0.000 -0.005 -0.000 3/11016 420.0 0.180 0.182 0.160 0.000 -0.005 -0.000 3/11016 430.0 0.176 0.178 0.157 0.000 -0.005 -0.000 3/11016 440.0 0.172 0.174 0.153 0.000 -0.005 -0.000 3/11016 450.0 0.168 0.170 0.150 0.000 -0.005 -0.000 3/11016 460.0 0.164 0.166 0.146 0.000 -0.005 -0.000 3/11016 470.0 0.161 0.162 0.143 0.000 -0.005 -0.000 3/11016 480.0 0.157 0.159 0.140 0.000 -0.004 -0.000 3/11016 490.0 0.154 0.156 0.137 0.000 -0.004 -0.000 3/11016 500.0 0.151 0.153 0.134 0.000 -0.004 -0.000 3/11016 510.0 0.148 0.150 0.132 0.000 -0.004 -0.000 3/11016 520.0 0.145 0.147 0.129 0.000 -0.004 -0.000 3/11016 530.0 0.142 0.144 0.127 0.000 -0.004 -0.000 3/11016 540.0 0.140 0.141 0.124 0.000 -0.004 -0.000 3/11016 550.0 0.137 0.139 0.122 0.000 -0.004 -0.000 3/11016 560.0 0.135 0.136 0.120 0.000 -0.004 -0.000 3/11016 570.0 0.132 0.134 0.118 0.000 -0.004 -0.000 3/11016 580.0 0.130 0.131 0.116 0.000 -0.004 -0.000 3/11016 590.0 0.128 0.129 0.114 0.000 -0.004 -0.000 3/11016 600.0 0.126 0.127 0.112 0.000 -0.004 -0.000 3/11016 610.0 0.124 0.125 0.110 0.000 -0.003 -0.000 3/11016 620.0 0.122 0.123 0.108 0.000 -0.003 -0.000 3/11016 630.0 0.120 0.121 0.107 0.000 -0.003 -0.000 3/11016 640.0 0.118 0.119 0.105 0.000 -0.003 -0.000 3/11016 650.0 0.116 0.117 0.103 0.000 -0.003 -0.000 3/11016 660.0 0.114 0.116 0.102 0.000 -0.003 -0.000 3/11016 670.0 0.113 0.114 0.100 0.000 -0.003 -0.000 3/11016 680.0 0.111 0.112 0.099 0.000 -0.003 -0.000 3/11016 690.0 0.109 0.110 0.097 0.000 -0.003 -0.000 3/11016 700.0 0.108 0.109 0.096 0.000 -0.003 -0.000 3/11016 710.0 0.106 0.107 0.095 0.000 -0.003 -0.000 3/11016 720.0 0.105 0.106 0.093 0.000 -0.003 -0.000 3/11016 730.0 0.103 0.104 0.092 0.000 -0.003 -0.000 3/11016 740.0 0.102 0.103 0.091 0.000 -0.003 -0.000 3/11016 750.0 0.101 0.102 0.090 0.000 -0.003 -0.000 3/11016 760.0 0.099 0.100 0.088 0.000 -0.003 -0.000 3/11016 770.0 0.098 0.099 0.087 0.000 -0.003 -0.000 3/11016 780.0 0.097 0.098 0.086 0.000 -0.003 -0.000 3/11016 790.0 0.095 0.096 0.085 0.000 -0.003 -0.000 3/11016 800.0 0.094 0.095 0.084 0.000 -0.003 -0.000 3/11016 810.0 0.093 0.094 0.083 0.000 -0.003 -0.000 3/11016 820.0 0.092 0.093 0.082 0.000 -0.003 -0.000 3/11016 830.0 0.091 0.092 0.081 0.000 -0.003 -0.000 3/11016 840.0 0.090 0.091 0.080 0.000 -0.003 -0.000 3/11016 850.0 0.089 0.090 0.079 0.000 -0.002 -0.000 3/11016 860.0 0.088 0.089 0.078 0.000 -0.002 -0.000 3/11016 870.0 0.087 0.088 0.077 0.000 -0.002 -0.000 3/11016 880.0 0.086 0.087 0.076 0.000 -0.002 -0.000 3/11016 890.0 0.085 0.086 0.075 0.000 -0.002 -0.000 3/11016 900.0 0.084 0.085 0.075 0.000 -0.002 -0.000 3/11016 910.0 0.083 0.084 0.074 0.000 -0.002 -0.000 3/11016 920.0 0.082 0.083 0.073 0.000 -0.002 -0.000 3/11016 930.0 0.081 0.082 0.072 0.000 -0.002 -0.000 3/11016 940.0 0.080 0.081 0.071 0.000 -0.002 -0.000 3/11016 950.0 0.079 0.080 0.071 0.000 -0.002 -0.000 3/11016 960.0 0.079 0.079 0.070 0.000 -0.002 -0.000 3/11016 970.0 0.078 0.079 0.069 0.000 -0.002 -0.000 3/11016 980.0 0.077 0.078 0.069 0.000 -0.002 -0.000 3/11016 990.0 0.076 0.077 0.068 0.000 -0.002 -0.000 3/11016 1000.0 0.075 0.076 0.067 0.000 -0.002 -0.000 3/11016 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:38:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|